(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxo-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-keto-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-(methylthio)butanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-methyl-valeric acid Formula: C53H78N10O17S MolecularWeight: 1159.30822

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C(C)C)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)C)N

InChI

InChI=1S/C53H78N10O17S/c1-8-28(6)44(63-51(77)43(55)27(4)5)52(78)61-36(23-30-11-15-32(65)16-12-30)48(74)56-33(17-18-40(54)66)45(71)58-35(22-29-9-13-31(64)14-10-29)47(73)57-34(19-20-81-7)46(72)59-37(24-41(67)68)49(75)60-38(25-42(69)70)50(76)62-39(53(79)80)21-26(2)3/h9-16,26-28,33-39,43-44,64-65H,8,17-25,55H2,1-7H3,(H2,54,66)(H,56,74)(H,57,73)(H,58,71)(H,59,72)(H,60,75)(H,61,78)(H,62,76)(H,63,77)(H,67,68)(H,69,70)(H,79,80)/t28-,33-,34-,35-,36-,37-,38-,39-,43-,44-/m0/s1