(5S)-6-(tert-butylamino)-5-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3-cyanophenyl)carbonylamino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-naphthalen-1-yl-propanoyl]amino]-6-oxidanylidene-hexanoic acid

Systemtic Name: (5S)-6-(tert-butylamino)-5-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3-cyanophenyl)carbonylamino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-naphthalen-1-yl-propanoyl]amino]-6-oxidanylidene-hexanoic acid Openeye Name: (5S)-6-(tert-butylamino)-5-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3-cyanobenzoyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1-naphthyl)propanoyl]amino]-6-oxo-hexanoic acid CAS Name: (5S)-6-(tert-butylamino)-5-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(3-cyanophenyl)-oxomethyl]amino]-1-oxo-3-[4-(sulfomethyl)phenyl]propyl]amino]-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1-naphthalenyl)-1-oxopropyl]amino]-6-oxohexanoic acid IUPAC Name: (5S)-6-(tert-butylamino)-5-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3-cyanobenzoyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-6-oxohexanoic acid Traditional Name: (5S)-6-(tert-butylamino)-5-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3-cyanobenzoyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]prolyl]amino]-3-(1-naphthyl)propanoyl]amino]-6-keto-hexanoic acid Formula: C51H61N7O11S MolecularWeight: 980.13534

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)N1CCCC1C(=O)NC(CC2=CC=CC3=CC=CC=C32)C(=O)NC(CCCC(=O)O)C(=O)NC(C)(C)C)NC(=O)C(CC4=CC=C(C=C4)CS(=O)(=O)O)NC(=O)C5=CC=CC(=C5)C#N

Isomeric SMILES

CCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC3=CC=CC=C32)C(=O)N[C@@H](CCCC(=O)O)C(=O)NC(C)(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)CS(=O)(=O)O)NC(=O)C5=CC=CC(=C5)C#N

InChI

InChI=1S/C51H61N7O11S/c1-5-12-40(54-46(62)41(55-45(61)37-17-8-13-34(27-37)30-52)28-32-22-24-33(25-23-32)31-70(67,68)69)50(66)58-26-11-20-43(58)49(65)56-42(29-36-16-9-15-35-14-6-7-18-38(35)36)47(63)53-39(19-10-21-44(59)60)48(64)57-51(2,3)4/h6-9,13-18,22-25,27,39-43H,5,10-12,19-21,26,28-29,31H2,1-4H3,(H,53,63)(H,54,62)(H,55,61)(H,56,65)(H,57,64)(H,59,60)(H,67,68,69)/t39-,40-,41-,42-,43-/m0/s1