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

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-1,5-dioxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-5-keto-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-valeric acid Formula: C56H87N11O14S MolecularWeight: 1170.42028

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C56H87N11O14S/c1-8-33(6)47(67-54(78)46(32(4)5)66-51(75)39(21-23-44(59)69)62-50(74)40(22-24-45(70)71)60-48(72)37(58)25-27-82-7)55(79)64-42(29-34-14-10-9-11-15-34)52(76)61-38(16-12-13-26-57)49(73)63-41(30-35-17-19-36(68)20-18-35)53(77)65-43(56(80)81)28-31(2)3/h9-11,14-15,17-20,31-33,37-43,46-47,68H,8,12-13,16,21-30,57-58H2,1-7H3,(H2,59,69)(H,60,72)(H,61,76)(H,62,74)(H,63,73)(H,64,79)(H,65,77)(H,66,75)(H,67,78)(H,70,71)(H,80,81)/t33-,37-,38-,39-,40-,41-,42-,43-,46-,47-/m0/s1