(5S)-6-(tert-butylamino)-5-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(5-chloranyl-2-fluoranyl-phenyl)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-[(5-chloranyl-2-fluoranyl-phenyl)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-[(5-chloro-2-fluoro-benzoyl)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-[[(5-chloro-2-fluorophenyl)-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-[(5-chloro-2-fluorobenzoyl)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-[(5-chloro-2-fluoro-benzoyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]prolyl]amino]-3-(1-naphthyl)propanoyl]amino]-6-keto-hexanoic acid Formula: C50H60ClFN6O11S MolecularWeight: 1007.561403

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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=C(C=CC(=C5)Cl)F

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=C(C=CC(=C5)Cl)F

InChI

InChI=1S/C50H60ClFN6O11S/c1-5-11-39(54-45(62)40(55-44(61)36-28-34(51)23-24-37(36)52)26-30-19-21-31(22-20-30)29-70(67,68)69)49(66)58-25-10-17-42(58)48(65)56-41(27-33-14-8-13-32-12-6-7-15-35(32)33)46(63)53-38(16-9-18-43(59)60)47(64)57-50(2,3)4/h6-8,12-15,19-24,28,38-42H,5,9-11,16-18,25-27,29H2,1-4H3,(H,53,63)(H,54,62)(H,55,61)(H,56,65)(H,57,64)(H,59,60)(H,67,68,69)/t38-,39-,40-,41-,42-/m0/s1