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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as:

Molecular Formula

C₂₀₂H₃₀₃N₅₃O₇₂

Molecular Weight

4626 g/mol

InChI Key

QNWVQSLLLTZQPH-VIIPOJRNSA-N

1 2D Structure

Albuvirtide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

2.1.2 InChI

InChI=1S/C202H303N53O72/c1-16-99(12)164(197(320)237-127(50-65-161(285)286)178(301)230-126(49-64-160(283)284)183(306)250-141(92-256)196(319)235-119(42-55-145(208)262)179(302)244-136(85-147(210)264)188(311)232-118(41-54-144(207)261)174(297)225-116(39-52-142(205)259)172(295)227-121(44-59-155(273)274)176(299)223-113(32-23-25-68-203)170(293)243-135(84-146(209)263)189(312)234-122(45-60-156(275)276)177(300)226-117(40-53-143(206)260)173(296)228-123(46-61-157(277)278)180(303)238-129(76-95(4)5)185(308)249-140(201(324)325)79-98(10)11)252-194(317)131(78-97(8)9)240-181(304)125(48-63-159(281)282)233-187(310)134(83-106-91-215-94-221-106)247-198(321)166(101(14)18-3)253-193(316)130(77-96(6)7)239-171(294)114(33-24-26-69-216-151(268)93-327-75-74-326-73-71-217-150(267)67-72-255-152(269)56-57-153(255)270)236-200(323)167(102(15)257)254-195(318)132(80-103-35-37-107(258)38-36-103)241-190(313)137(86-148(211)265)245-191(314)138(87-149(212)266)248-199(322)165(100(13)17-2)251-184(307)128(51-66-162(287)288)231-169(292)115(34-27-70-218-202(213)214)224-192(315)139(88-163(289)290)246-186(309)133(82-105-90-220-112-31-22-20-29-109(105)112)242-182(305)124(47-62-158(279)280)229-175(298)120(43-58-154(271)272)222-168(291)110(204)81-104-89-219-111-30-21-19-28-108(104)111/h19-22,28-31,35-38,56-57,89-91,94-102,110,113-141,164-167,219-220,256-258H,16-18,23-27,32-34,39-55,58-88,92-93,203-204H2,1-15H3,(H2,205,259)(H2,206,260)(H2,207,261)(H2,208,262)(H2,209,263)(H2,210,264)(H2,211,265)(H2,212,266)(H,215,221)(H,216,268)(H,217,267)(H,222,291)(H,223,299)(H,224,315)(H,225,297)(H,226,300)(H,227,295)(H,228,296)(H,229,298)(H,230,301)(H,231,292)(H,232,311)(H,233,310)(H,234,312)(H,235,319)(H,236,323)(H,237,320)(H,238,303)(H,239,294)(H,240,304)(H,241,313)(H,242,305)(H,243,293)(H,244,302)(H,245,314)(H,246,309)(H,247,321)(H,248,322)(H,249,308)(H,250,306)(H,251,307)(H,252,317)(H,253,316)(H,254,318)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,324,325)(H4,213,214,218)/t99-,100-,101-,102+,110-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,164-,165-,166-,167-/m0/s1

2.1.3 InChI Key

QNWVQSLLLTZQPH-VIIPOJRNSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)NC(CCCCNC(=O)COCCOCCNC(=O)CCN2C(=O)C=CC2=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CC3=CN=CN3)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC6=CNC7=CC=CC=C76)N

2.1.5 Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCN2C(=O)C=CC2=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC6=CNC7=CC=CC=C76)N

2.2 Create Date

2013-07-09

3 Chemical and Physical Properties

Molecular Formula	C₂₀₂H₃₀₃N₅₃O₇₂
Molecular Weight	4626 g/mol
XLogP3	-20.6
Hydrogen Bond Donor Count	65
Hydrogen Bond Acceptor Count	76
Rotatable Bond Count	165
Exact Mass	4625.1744691 g/mol
Monoisotopic Mass	4623.1677595 g/mol
Topological Polar Surface Area	2060 Å²
Heavy Atom Count	327
Formal Charge	0
Complexity	11700
Isotope Atom Count	0
Defined Atom Stereocenter Count	38
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1