(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxopentyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-valeric acid Formula: C45H71N11O12S MolecularWeight: 990.17674

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C45H71N11O12S/c1-6-26(4)37(56-39(61)30(14-10-11-16-46)50-43(65)35(23-57)55-38(60)29(47)15-17-69-5)44(66)53-33(21-36(58)59)42(64)51-31(19-27-12-8-7-9-13-27)40(62)52-32(20-28-22-48-24-49-28)41(63)54-34(45(67)68)18-25(2)3/h7-9,12-13,22,24-26,29-35,37,57H,6,10-11,14-21,23,46-47H2,1-5H3,(H,48,49)(H,50,65)(H,51,64)(H,52,62)(H,53,66)(H,54,63)(H,55,60)(H,56,61)(H,58,59)(H,67,68)/t26-,29-,30-,31-,32-,33-,34-,35-,37-/m0/s1