Also known as: 62rc32v9n7, Dtxsid501027567, Cjc 1295

Molecular Formula

C₁₆₅H₂₆₉N₄₇O₄₆

Molecular Weight

3647.2 g/mol

InChI Key

ZUQGTWKGESAQCD-ZGFIGYLBSA-N

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

2.1.2 InChI

InChI=1S/C165H269N47O46/c1-22-87(15)130(209-137(233)92(20)185-148(244)116(76-127(225)226)196-136(232)89(17)183-138(234)99(168)73-95-44-48-97(217)49-45-95)160(256)204-115(74-94-36-25-24-26-37-94)154(250)211-132(93(21)216)162(258)195-108(54-57-123(171)221)145(241)205-120(80-215)158(254)200-114(75-96-46-50-98(218)51-47-96)153(249)192-105(43-35-66-182-165(177)178)141(237)191-102(40-28-31-62-167)146(242)208-129(86(13)14)159(255)202-109(68-81(3)4)147(243)184-90(18)135(231)189-106(52-55-121(169)219)143(239)198-112(71-84(9)10)151(247)206-118(78-213)156(252)186-91(19)134(230)188-103(41-33-64-180-163(173)174)140(236)190-101(39-27-30-61-166)142(238)197-111(70-83(7)8)150(246)199-110(69-82(5)6)149(245)194-107(53-56-122(170)220)144(240)201-117(77-128(227)228)155(251)210-131(88(16)23-2)161(257)203-113(72-85(11)12)152(248)207-119(79-214)157(253)193-104(42-34-65-181-164(175)176)139(235)187-100(133(172)229)38-29-32-63-179-124(222)60-67-212-125(223)58-59-126(212)224/h24-26,36-37,44-51,58-59,81-93,99-120,129-132,213-218H,22-23,27-35,38-43,52-57,60-80,166-168H2,1-21H3,(H2,169,219)(H2,170,220)(H2,171,221)(H2,172,229)(H,179,222)(H,183,234)(H,184,243)(H,185,244)(H,186,252)(H,187,235)(H,188,230)(H,189,231)(H,190,236)(H,191,237)(H,192,249)(H,193,253)(H,194,245)(H,195,258)(H,196,232)(H,197,238)(H,198,239)(H,199,246)(H,200,254)(H,201,240)(H,202,255)(H,203,257)(H,204,256)(H,205,241)(H,206,247)(H,207,248)(H,208,242)(H,209,233)(H,210,251)(H,211,250)(H,225,226)(H,227,228)(H4,173,174,180)(H4,175,176,181)(H4,177,178,182)/t87-,88-,89+,90-,91-,92-,93+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,129-,130-,131-,132-/m0/s1

2.1.3 InChI Key

ZUQGTWKGESAQCD-ZGFIGYLBSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCNC(=O)CCN3C(=O)C=CC3=O)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC4=CC=C(C=C4)O)N

2.1.5 Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)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](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)CCN3C(=O)C=CC3=O)C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC4=CC=C(C=C4)O)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Cjc 1295

2. Cjc-1295

3. Cjc1295

2.2.2 Depositor-Supplied Synonyms

1. 62rc32v9n7

2. Dtxsid501027567

3. Cjc 1295

2.3 Create Date

2015-11-02

3 Chemical and Physical Properties

Molecular Formula	C₁₆₅H₂₆₉N₄₇O₄₆
Molecular Weight	3647.2 g/mol
XLogP3	-11.7
Hydrogen Bond Donor Count	54
Hydrogen Bond Acceptor Count	52
Rotatable Bond Count	128
Exact Mass	3646.0188391 g/mol
Monoisotopic Mass	3645.0154843 g/mol
Topological Polar Surface Area	1540 Å²
Heavy Atom Count	258
Formal Charge	0
Complexity	8580
Isotope Atom Count	0
Defined Atom Stereocenter Count	33
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Unii-62RC32V9N7

Unii-62RC32V9N7

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