(4S,7S,10S,13R)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-10-[(2S)-butan-2-yl]-7-(1H-imidazol-5-ylmethyl)-6,9,12-tris(oxidanylidene)-1-thia-5,8,11-triazacyclotetradecane-4-carboxylic acid

Systemtic Name: (4S,7S,10S,13R)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-10-[(2S)-butan-2-yl]-7-(1H-imidazol-5-ylmethyl)-6,9,12-tris(oxidanylidene)-1-thia-5,8,11-triazacyclotetradecane-4-carboxylic acid Openeye Name: (4S,7S,10S,13R)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-7-(1H-imidazol-5-ylmethyl)-10-[(1S)-1-methylpropyl]-6,9,12-trioxo-1-thia-5,8,11-triazacyclotetradecane-4-carboxylic acid CAS Name: (4S,7S,10S,13R)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-1,4-dioxobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-10-[(2S)-butan-2-yl]-7-(1H-imidazol-5-ylmethyl)-6,9,12-trioxo-1-thia-5,8,11-triazacyclotetradecane-4-carboxylic acid IUPAC Name: (4S,7S,10S,13R)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-10-[(2S)-butan-2-yl]-7-(1H-imidazol-5-ylmethyl)-6,9,12-trioxo-1-thia-5,8,11-triazacyclotetradecane-4-carboxylic acid Traditional Name: (4S,7S,10S,13R)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-4-keto-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-7-(1H-imidazol-5-ylmethyl)-6,9,12-triketo-10-[(1S)-1-methylpropyl]-1-thia-5,8,11-triazacyclotetradecane-4-carboxylic acid Formula: C34H56N12O10S MolecularWeight: 824.94784

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)NC(CCSCC(C(=O)N1)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N)C(=O)O)CC2=CN=CN2

Isomeric SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCSC[C@@H](C(=O)N1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N)C(=O)O)CC2=CN=CN2

InChI

InChI=1S/C34H56N12O10S/c1-5-17(4)26-32(54)43-22(11-18-13-38-15-40-18)29(51)42-21(33(55)56)8-10-57-14-23(30(52)46-26)44-31(53)25(16(2)3)45-28(50)20(7-6-9-39-34(36)37)41-27(49)19(35)12-24(47)48/h13,15-17,19-23,25-26H,5-12,14,35H2,1-4H3,(H,38,40)(H,41,49)(H,42,51)(H,43,54)(H,44,53)(H,45,50)(H,46,52)(H,47,48)(H,55,56)(H4,36,37,39)/t17-,19-,20-,21-,22-,23-,25-,26-/m0/s1