(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]butanedioic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]butanedioic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]butanedioic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]butanedioic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]succinic acid Formula: C40H57N11O18 MolecularWeight: 979.94348

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(CC2=CN=CN2)N)O

Isomeric SMILES

C[C@H]([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](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CN=CN2)N)O

InChI

InChI=1S/C40H57N11O18/c1-18(54)31(50-28(56)14-43-34(62)23(8-9-29(57)58)45-36(64)26(15-52)48-33(61)22(41)11-21-13-42-17-44-21)38(66)46-24(10-20-6-4-3-5-7-20)35(63)51-32(19(2)55)39(67)49-27(16-53)37(65)47-25(40(68)69)12-30(59)60/h3-7,13,17-19,22-27,31-32,52-55H,8-12,14-16,41H2,1-2H3,(H,42,44)(H,43,62)(H,45,64)(H,46,66)(H,47,65)(H,48,61)(H,49,67)(H,50,56)(H,51,63)(H,57,58)(H,59,60)(H,68,69)/t18-,19-,22+,23+,24+,25+,26+,27+,31+,32+/m1/s1