(2S)-6-azanyl-2-[[(2S,7S)-8-[[(2S)-6-azanyl-1-oxidanyl-1-oxidanylidene-hexan-2-yl]amino]-8-oxidanylidene-2,7-bis[[(2S)-4-oxidanyl-4-oxidanylidene-2-[[(2S)-5-oxidanyl-5-oxidanylidene-2-[[(2R)-5-oxidanylidenepyrrolidin-2-yl]carbonylamino]pentanoyl]amino]butanoyl]amino]octanoyl]amino]hexanoic acid

Systemtic Name: (2S)-6-azanyl-2-[[(2S,7S)-8-[[(2S)-6-azanyl-1-oxidanyl-1-oxidanylidene-hexan-2-yl]amino]-8-oxidanylidene-2,7-bis[[(2S)-4-oxidanyl-4-oxidanylidene-2-[[(2S)-5-oxidanyl-5-oxidanylidene-2-[[(2R)-5-oxidanylidenepyrrolidin-2-yl]carbonylamino]pentanoyl]amino]butanoyl]amino]octanoyl]amino]hexanoic acid Openeye Name: (2S)-6-amino-2-[[(2S,7S)-8-[[(1S)-5-amino-1-carboxy-pentyl]amino]-2,7-bis[[(2S)-4-hydroxy-2-[[(2S)-5-hydroxy-5-oxo-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxo-butanoyl]amino]-8-oxo-octanoyl]amino]hexanoic acid CAS Name: (2S)-6-amino-2-[[(2S,7S)-8-[[(2S)-6-amino-1-hydroxy-1-oxohexan-2-yl]amino]-2,7-bis[[(2S)-4-hydroxy-2-[[(2S)-5-hydroxy-1,5-dioxo-2-[[oxo-[(2R)-5-oxo-2-pyrrolidinyl]methyl]amino]pentyl]amino]-1,4-dioxobutyl]amino]-1,8-dioxooctyl]amino]hexanoic acid IUPAC Name: (2S)-6-amino-2-[[(2S,7S)-8-[[(2S)-6-amino-1-hydroxy-1-oxohexan-2-yl]amino]-2,7-bis[[(2S)-4-hydroxy-2-[[(2S)-5-hydroxy-5-oxo-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid Traditional Name: (2S)-6-amino-2-[[(2S,7S)-8-[[(1S)-5-amino-1-carboxy-pentyl]amino]-2,7-bis[[(2S)-4-hydroxy-2-[[(2S)-5-hydroxy-5-keto-2-[[(2R)-5-ketoprolyl]amino]pentanoyl]amino]-4-keto-butanoyl]amino]-8-keto-octanoyl]amino]hexanoic acid Formula: C48H74N12O22 MolecularWeight: 1171.16836

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(=O)NC1C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCC(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C2CCC(=O)N2)C(=O)NC(CCCCN)C(=O)O

Isomeric SMILES

C1CC(=O)N[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]2CCC(=O)N2)C(=O)N[C@@H](CCCCN)C(=O)O

InChI

InChI=1S/C48H74N12O22/c49-19-5-3-9-29(47(79)80)57-39(71)23(53-45(77)31(21-37(67)68)59-43(75)27(13-17-35(63)64)55-41(73)25-11-15-33(61)51-25)7-1-2-8-24(40(72)58-30(48(81)82)10-4-6-20-50)54-46(78)32(22-38(69)70)60-44(76)28(14-18-36(65)66)56-42(74)26-12-16-34(62)52-26/h23-32H,1-22,49-50H2,(H,51,61)(H,52,62)(H,53,77)(H,54,78)(H,55,73)(H,56,74)(H,57,71)(H,58,72)(H,59,75)(H,60,76)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,79,80)(H,81,82)/t23-,24-,25+,26+,27-,28-,29-,30-,31-,32-/m0/s1