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

Systemtic Name: (5S)-6-(tert-butylamino)-5-[[(2S)-3-naphthalen-1-yl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(5-oxidanylidenepyrrolidin-2-yl)carbonylamino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]-6-oxidanylidene-hexanoic acid Openeye Name: (5S)-6-(tert-butylamino)-5-[[(2S)-3-(1-naphthyl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(5-oxopyrrolidine-2-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-oxo-hexanoic acid CAS Name: (5S)-6-(tert-butylamino)-5-[[(2S)-3-(1-naphthalenyl)-1-oxo-2-[[oxo-[(2S)-1-[(2S)-1-oxo-2-[[(2S)-1-oxo-2-[[oxo-(5-oxo-2-pyrrolidinyl)methyl]amino]-3-[4-(sulfomethyl)phenyl]propyl]amino]pentyl]-2-pyrrolidinyl]methyl]amino]propyl]amino]-6-oxohexanoic acid IUPAC Name: (5S)-6-(tert-butylamino)-5-[[(2S)-3-naphthalen-1-yl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(5-oxopyrrolidine-2-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-oxohexanoic acid Traditional Name: (5S)-6-(tert-butylamino)-6-keto-5-[[(2S)-3-(1-naphthyl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(pyroglutamoylamino)-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]prolyl]amino]propanoyl]amino]hexanoic acid Formula: C48H63N7O12S MolecularWeight: 962.11852

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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)C5CCC(=O)N5

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)C5CCC(=O)N5

InChI

InChI=1S/C48H63N7O12S/c1-5-11-36(51-43(60)37(52-42(59)35-23-24-40(56)49-35)26-29-19-21-30(22-20-29)28-68(65,66)67)47(64)55-25-10-17-39(55)46(63)53-38(27-32-14-8-13-31-12-6-7-15-33(31)32)44(61)50-34(16-9-18-41(57)58)45(62)54-48(2,3)4/h6-8,12-15,19-22,34-39H,5,9-11,16-18,23-28H2,1-4H3,(H,49,56)(H,50,61)(H,51,60)(H,52,59)(H,53,63)(H,54,62)(H,57,58)(H,65,66,67)/t34-,35?,36-,37-,38-,39-/m0/s1