(2S)-2-[[(2S,3R)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]pentanedioic acid

Systemtic Name: (2S)-2-[[(2S,3R)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]pentanedioic acid Openeye Name: (2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-butanoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1-oxohexyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-keto-pentanoyl]amino]-3-hydroxy-butanoyl]amino]glutaric acid Formula: C50H74N14O22 MolecularWeight: 1223.20316

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)N)O

InChI

InChI=1S/C50H74N14O22/c1-22(66)39(48(83)58-30(50(85)86)11-13-36(70)71)63-43(78)29(10-12-35(53)69)57-44(79)31(15-24-6-8-26(68)9-7-24)60-45(80)32(16-25-19-54-21-55-25)61-42(77)28(5-3-4-14-51)56-46(81)33(17-37(72)73)62-49(84)40(23(2)67)64-47(82)34(18-38(74)75)59-41(76)27(52)20-65/h6-9,19,21-23,27-34,39-40,65-68H,3-5,10-18,20,51-52H2,1-2H3,(H2,53,69)(H,54,55)(H,56,81)(H,57,79)(H,58,83)(H,59,76)(H,60,80)(H,61,77)(H,62,84)(H,63,78)(H,64,82)(H,70,71)(H,72,73)(H,74,75)(H,85,86)/t22-,23-,27+,28+,29+,30+,31+,32+,33+,34+,39+,40+/m1/s1