(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-3-methyl-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxopropyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-mercapto-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-4-(methylthio)butanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propionic acid Formula: C57H82N10O12S2 MolecularWeight: 1163.45078

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CS)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CC3=CC=CC=C3)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)N

InChI

InChI=1S/C57H82N10O12S2/c1-10-33(6)47(67-50(71)40(58)27-36-17-13-11-14-18-36)56(77)64-44(30-80)53(74)62-42(28-37-19-15-12-16-20-37)52(73)65-46(32(4)5)55(76)66-45(31(2)3)54(75)60-35(8)48(69)61-41(25-26-81-9)51(72)59-34(7)49(70)63-43(57(78)79)29-38-21-23-39(68)24-22-38/h11-24,31-35,40-47,68,80H,10,25-30,58H2,1-9H3,(H,59,72)(H,60,75)(H,61,69)(H,62,74)(H,63,70)(H,64,77)(H,65,73)(H,66,76)(H,67,71)(H,78,79)/t33-,34-,35-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1