(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-oxidanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-4-methylsulfanyl-butanoic acid

Systemtic Name: (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-oxidanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-4-methylsulfanyl-butanoic acid Openeye Name: (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: (2S)-2-[[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]propanoyl]amino]-4-(methylthio)butanoyl]prolyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-hydroxy-butanoyl]prolyl]amino]-4-(methylthio)butyric acid Formula: C45H71N9O11S2 MolecularWeight: 978.22894

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C)C(=O)NC(CCSC)C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)N3CCCC3C(=O)NC(CCSC)C(=O)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N)O

InChI

InChI=1S/C45H71N9O11S2/c1-25(2)23-30(46)39(58)47-26(3)37(56)49-31(17-21-66-6)43(62)53-19-11-15-34(53)42(61)51-33(24-29-13-9-8-10-14-29)40(59)48-27(4)38(57)52-36(28(5)55)44(63)54-20-12-16-35(54)41(60)50-32(45(64)65)18-22-67-7/h8-10,13-14,25-28,30-36,55H,11-12,15-24,46H2,1-7H3,(H,47,58)(H,48,59)(H,49,56)(H,50,60)(H,51,61)(H,52,57)(H,64,65)/t26-,27-,28+,30-,31-,32-,33-,34-,35-,36-/m0/s1