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-nonanamide

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-nonanamide 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-nonanamide 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-methylnonanamide 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-methylnonanamide 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-pelargonamide Formula: C50H94N14O12 MolecularWeight: 1083.36796

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(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

Isomeric SMILES

CCCC(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

InChI

InChI=1S/C50H94N14O12/c1-9-12-29(6)13-10-11-14-39(67)63-41(31(8)66)50(76)60-34(17-22-53)43(69)59-36-19-24-55-49(75)40(30(7)65)64-46(72)35(18-23-54)57-42(68)32(15-20-51)58-47(73)37(25-27(2)3)62-48(74)38(26-28(4)5)61-44(70)33(16-21-52)56-45(36)71/h27-38,40-41,65-66H,9-26,51-54H2,1-8H3,(H,55,75)(H,56,71)(H,57,68)(H,58,73)(H,59,69)(H,60,76)(H,61,70)(H,62,74)(H,63,67)(H,64,72)