(3S)-3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-[[(2S)-5-azanyl-1,5-bis(oxidanylidene)-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]pentan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-[[(2S)-5-azanyl-1,5-bis(oxidanylidene)-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]pentan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-5-oxo-pentanoyl]amino]propanoyl]amino]-5-oxo-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-[[(1S)-4-amino-1-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-4-oxo-butyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-4-[[(2S)-5-amino-1-[[(2R)-1-hydroxy-3-mercapto-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-5-amino-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-5-keto-pentanoyl]amino]propanoyl]amino]-5-keto-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-[[(1S)-4-amino-1-[[(1R)-2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-4-keto-butyl]amino]-4-keto-butyric acid Formula: C40H64N14O15S2 MolecularWeight: 1045.15096

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CS)C(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(CS)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CS)N

InChI

InChI=1S/C40H64N14O15S2/c1-4-17(2)31(39(67)52-25(12-30(58)59)37(65)50-23(7-10-29(44)57)36(64)53-26(15-71)40(68)69)54-38(66)24(11-19-13-45-16-46-19)51-35(63)22(6-9-28(43)56)48-32(60)18(3)47-34(62)21(5-8-27(42)55)49-33(61)20(41)14-70/h13,16-18,20-26,31,70-71H,4-12,14-15,41H2,1-3H3,(H2,42,55)(H2,43,56)(H2,44,57)(H,45,46)(H,47,62)(H,48,60)(H,49,61)(H,50,65)(H,51,63)(H,52,67)(H,53,64)(H,54,66)(H,58,59)(H,68,69)/t17-,18-,20-,21-,22-,23-,24-,25-,26-,31-/m0/s1