N-[(2S)-6-azanyl-1-[[(3R,6S,9S,12S)-6-(4-azanylbutyl)-3-(2-methylpropyl)-9-[(1R)-1-oxidanylethyl]-2,5,8,11-tetrakis(oxidanylidene)-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxidanylidene-hexan-2-yl]-3,7-dimethyl-octanamide dihydrochloride

Systemtic Name: N-[(2S)-6-azanyl-1-[[(3R,6S,9S,12S)-6-(4-azanylbutyl)-3-(2-methylpropyl)-9-[(1R)-1-oxidanylethyl]-2,5,8,11-tetrakis(oxidanylidene)-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxidanylidene-hexan-2-yl]-3,7-dimethyl-octanamide dihydrochloride Openeye Name: N-[(1S)-5-amino-1-[[(3R,6S,9S,12S)-6-(4-aminobutyl)-9-[(1R)-1-hydroxyethyl]-3-isobutyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]carbamoyl]pentyl]-3,7-dimethyl-octanamide dihydrochloride CAS Name: N-[(2S)-6-amino-1-[[(3R,6S,9S,12S)-6-(4-aminobutyl)-9-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxohexan-2-yl]-3,7-dimethyloctanamide dihydrochloride IUPAC Name: N-[(2S)-6-amino-1-[[(3R,6S,9S,12S)-6-(4-aminobutyl)-9-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxohexan-2-yl]-3,7-dimethyloctanamide dihydrochloride Traditional Name: N-[(1S)-5-amino-1-[[(3R,6S,9S,12S)-6-(4-aminobutyl)-9-[(1R)-1-hydroxyethyl]-3-isobutyl-2,5,8,11-tetraketo-1,4,7,10-tetrazacyclohexadec-12-yl]carbamoyl]pentyl]-3,7-dimethyl-caprylamide dihydrochloride Formula: C38H74Cl2N8O7 MolecularWeight: 825.94956

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)CC(=O)NC(CCCCN)C(=O)NC1CCCCNC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)O)CCCCN)CC(C)C.Cl.Cl

Isomeric SMILES

C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCCCC[C@@H](C(=O)N1)NC(=O)[C@H](CCCCN)NC(=O)CC(C)CCCC(C)C)CC(C)C)CCCCN)O.Cl.Cl

InChI

InChI=1S/C38H72N8O7.2ClH/c1-24(2)14-13-15-26(5)23-32(48)42-28(16-7-10-19-39)35(50)43-30-18-9-12-21-41-34(49)31(22-25(3)4)45-36(51)29(17-8-11-20-40)44-38(53)33(27(6)47)46-37(30)52;;/h24-31,33,47H,7-23,39-40H2,1-6H3,(H,41,49)(H,42,48)(H,43,50)(H,44,53)(H,45,51)(H,46,52);2*1H/t26?,27-,28+,29+,30+,31-,33+;;/m1../s1