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Chemistry

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Also known as: Alt801, Glxc-26955, 2538014-94-5

Molecular Formula

C₁₇₈H₂₇₀N₃₈O₅₃

Molecular Weight

3790 g/mol

InChI Key

PNRXPXQSTNKDJB-VGUJMDGVSA-N

1 2D Structure

Pemvidutide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

18-[(2R,3R,4S,5S,6S)-6-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-6-oxohexyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxyoctadecanoic acid

2.1.2 InChI

InChI=1S/C178H270N38O53/c1-15-97(8)142(173(264)199-117(64-69-134(183)224)158(249)206-128(84-106-88-188-112-50-37-36-49-110(106)112)167(258)202-122(78-95(4)5)162(253)200-121(77-94(2)3)161(252)197-118(65-70-135(184)225)160(251)215-143(100(11)219)149(185)240)214-170(261)127(81-103-47-33-30-34-48-103)204-159(250)120(67-72-139(231)232)196-155(246)114(51-38-41-73-179)193-151(242)99(10)191-150(241)98(9)192-154(245)113(53-40-43-75-187-175(266)148-146(238)145(237)147(239)176(269-148)268-76-44-28-26-24-22-20-18-16-17-19-21-23-25-27-35-54-137(227)228)194-157(248)119(66-71-138(229)230)198-168(259)129(86-140(233)234)207-163(254)123(79-96(6)7)201-164(255)124(82-104-55-59-108(221)60-56-104)203-156(247)115(52-39-42-74-180)195-171(262)131(91-217)210-165(256)125(83-105-57-61-109(222)62-58-105)205-169(260)130(87-141(235)236)208-172(263)132(92-218)211-166(257)126(80-102-45-31-29-32-46-102)209-174(265)144(101(12)220)213-136(226)90-189-153(244)116(63-68-133(182)223)212-177(267)178(13,14)216-152(243)111(181)85-107-89-186-93-190-107/h29-34,36-37,45-50,55-62,88-89,93-101,111,113-132,142-148,176,188,217-222,237-239H,15-28,35,38-44,51-54,63-87,90-92,179-181H2,1-14H3,(H2,182,223)(H2,183,224)(H2,184,225)(H2,185,240)(H,186,190)(H,187,266)(H,189,244)(H,191,241)(H,192,245)(H,193,242)(H,194,248)(H,195,262)(H,196,246)(H,197,252)(H,198,259)(H,199,264)(H,200,253)(H,201,255)(H,202,258)(H,203,247)(H,204,250)(H,205,260)(H,206,249)(H,207,254)(H,208,263)(H,209,265)(H,210,256)(H,211,257)(H,212,267)(H,213,226)(H,214,261)(H,215,251)(H,216,243)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)/t97-,98-,99-,100+,101+,111-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,142-,143-,144-,145-,146-,147+,148-,176+/m0/s1

2.1.3 InChI Key

PNRXPXQSTNKDJB-VGUJMDGVSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCCNC(=O)C4C(C(C(C(O4)OCCCCCCCCCCCCCCCCCC(=O)O)O)O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(CC8=CNC=N8)N

2.1.5 Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)OCCCCCCCCCCCCCCCCCC(=O)O)O)O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)C(C)(C)NC(=O)[C@H](CC8=CNC=N8)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Alt801

2. Glxc-26955

3. 2538014-94-5

2.3 Create Date

2023-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₇₈H₂₇₀N₃₈O₅₃
Molecular Weight	3790 g/mol
XLogP3	-7.4
Hydrogen Bond Donor Count	51
Hydrogen Bond Acceptor Count	57
Rotatable Bond Count	131
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	1500
Heavy Atom Count	269
Formal Charge	0
Complexity	8720
Isotope Atom Count	0
Defined Atom Stereocenter Count	34
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1