(4R,7S,10S,13S,16R)-10-(4-azanylbutyl)-N-[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]-16-[[(2R)-2-naphthalen-1-ylpropanoyl]amino]-7-[(1R)-1-oxidanylethyl]-6,9,12,15-tetrakis(oxidanylidene)-13-(phenylmethyl)-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide

Systemtic Name: (4R,7S,10S,13S,16R)-10-(4-azanylbutyl)-N-[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]-16-[[(2R)-2-naphthalen-1-ylpropanoyl]amino]-7-[(1R)-1-oxidanylethyl]-6,9,12,15-tetrakis(oxidanylidene)-13-(phenylmethyl)-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide Openeye Name: (4R,7S,10S,13S,16R)-10-(4-aminobutyl)-13-benzyl-N-[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]-7-[(1R)-1-hydroxyethyl]-16-[[(2R)-2-(1-naphthyl)propanoyl]amino]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide CAS Name: (4R,7S,10S,13S,16R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-7-[(1R)-1-hydroxyethyl]-16-[[(2R)-2-(1-naphthalenyl)-1-oxopropyl]amino]-6,9,12,15-tetraoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide IUPAC Name: (4R,7S,10S,13S,16R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-13-benzyl-7-[(1R)-1-hydroxyethyl]-16-[[(2R)-2-naphthalen-1-ylpropanoyl]amino]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide Traditional Name: (4R,7S,10S,13S,16R)-10-(4-aminobutyl)-13-benzyl-N-[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15-tetraketo-16-[[(2R)-2-(1-naphthyl)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide Formula: C42H56N8O9S2 MolecularWeight: 881.07224

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CC=CC=C2)NC(=O)C(C)C3=CC=CC4=CC=CC=C43)C(=O)NC(C(C)O)C(=O)N)O

Isomeric SMILES

C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CC=CC=C2)NC(=O)[C@H](C)C3=CC=CC4=CC=CC=C43)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)O

InChI

InChI=1S/C42H56N8O9S2/c1-23(28-17-11-15-27-14-7-8-16-29(27)28)37(54)47-32-21-60-61-22-33(41(58)49-34(24(2)51)36(44)53)48-42(59)35(25(3)52)50-38(55)30(18-9-10-19-43)45-39(56)31(46-40(32)57)20-26-12-5-4-6-13-26/h4-8,11-17,23-25,30-35,51-52H,9-10,18-22,43H2,1-3H3,(H2,44,53)(H,45,56)(H,46,57)(H,47,54)(H,48,59)(H,49,58)(H,50,55)/t23-,24-,25-,30+,31+,32+,33+,34+,35+/m1/s1