N-[1-[[4-azanyl-1-oxidanylidene-1-[[6,9,18-tris(2-azanylethyl)-3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptakis(oxidanylidene)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-6-methyl-octanamide hydrochloride

Systemtic Name: N-[1-[[4-azanyl-1-oxidanylidene-1-[[6,9,18-tris(2-azanylethyl)-3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptakis(oxidanylidene)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-6-methyl-octanamide hydrochloride Openeye Name: N-[1-[[3-amino-1-[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-12,15-diisobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]carbamoyl]propyl]carbamoyl]-2-hydroxy-propyl]-6-methyl-octanamide hydrochloride CAS Name: N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-methyloctanamide hydrochloride IUPAC Name: N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-methyloctanamide hydrochloride Traditional Name: N-[1-[[3-amino-1-[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-12,15-diisobutyl-2,5,8,11,14,17,20-heptaketo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]carbamoyl]propyl]carbamoyl]-2-hydroxy-propyl]-6-methyl-caprylamide hydrochloride Formula: C49H93ClN14O12 MolecularWeight: 1105.80232

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)CCCCC(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)C(C)O.Cl

Isomeric SMILES

CCC(C)CCCCC(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)C(C)O.Cl

InChI

InChI=1S/C49H92N14O12.ClH/c1-9-28(6)12-10-11-13-38(66)62-40(30(8)65)49(75)59-33(16-21-52)42(68)58-35-18-23-54-48(74)39(29(7)64)63-45(71)34(17-22-53)56-41(67)31(14-19-50)57-46(72)36(24-26(2)3)61-47(73)37(25-27(4)5)60-43(69)32(15-20-51)55-44(35)70;/h26-37,39-40,64-65H,9-25,50-53H2,1-8H3,(H,54,74)(H,55,70)(H,56,67)(H,57,72)(H,58,68)(H,59,75)(H,60,69)(H,61,73)(H,62,66)(H,63,71);1H