(2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoic acid

Systemtic Name: (2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoic acid Openeye Name: (2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoic acid CAS Name: (2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-1-oxoethyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-3-methylpentanoic acid IUPAC Name: (2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid Traditional Name: (2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]acetyl]prolyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-valeric acid Formula: C67H104N16O13S MolecularWeight: 1373.70706

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(C(C)CC)C(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)CC)NC(=O)C(C(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)CNC(=O)C(CS)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)CNC(=O)[C@H](CS)N

InChI

InChI=1S/C67H104N16O13S/c1-11-37(7)53(64(93)81-55(39(9)13-3)65(94)82-56(66(95)96)40(10)14-4)78-50(84)33-73-58(87)46(26-20-28-71-67(69)70)75-63(92)54(38(8)12-2)80-62(91)52(36(5)6)79-60(89)48(31-42-32-72-45-25-19-18-24-43(42)45)76-59(88)47(30-41-22-16-15-17-23-41)77-61(90)49-27-21-29-83(49)51(85)34-74-57(86)44(68)35-97/h15-19,22-25,32,36-40,44,46-49,52-56,72,97H,11-14,20-21,26-31,33-35,68H2,1-10H3,(H,73,87)(H,74,86)(H,75,92)(H,76,88)(H,77,90)(H,78,84)(H,79,89)(H,80,91)(H,81,93)(H,82,94)(H,95,96)(H4,69,70,71)/t37-,38-,39-,40-,44-,46-,47-,48-,49-,52-,53-,54-,55-,56-/m0/s1