3-[(2S,5S,8S,11S,14S,17S,20S)-5-(4-azanylbutyl)-11-[3-[bis(azanyl)methylideneamino]propyl]-8-(2-carboxyethyl)-17-(carboxymethyl)-20-methyl-3,6,9,12,15,18,21-heptakis(oxidanylidene)-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid

Systemtic Name: 3-[(2S,5S,8S,11S,14S,17S,20S)-5-(4-azanylbutyl)-11-[3-[bis(azanyl)methylideneamino]propyl]-8-(2-carboxyethyl)-17-(carboxymethyl)-20-methyl-3,6,9,12,15,18,21-heptakis(oxidanylidene)-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid Openeye Name: 3-[(2S,5S,8S,11S,14S,17S,20S)-5-(4-aminobutyl)-8-(2-carboxyethyl)-17-(carboxymethyl)-11-(3-guanidinopropyl)-14-isopropyl-20-methyl-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid CAS Name: 3-[(2S,5S,8S,11S,14S,17S,20S)-5-(4-aminobutyl)-8-(2-carboxyethyl)-17-(carboxymethyl)-11-[3-(diaminomethylideneamino)propyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacycloheneicos-2-yl]propanoic acid IUPAC Name: 3-[(2S,5S,8S,11S,14S,17S,20S)-5-(4-aminobutyl)-8-(2-carboxyethyl)-17-(carboxymethyl)-11-[3-(diaminomethylideneamino)propyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid Traditional Name: 3-[(2S,5S,8S,11S,14S,17S,20S)-5-(4-aminobutyl)-8-(2-carboxyethyl)-17-(carboxymethyl)-11-(3-guanidinopropyl)-14-isopropyl-3,6,9,12,15,18,21-heptaketo-20-methyl-1,4,7,10,13,16,19-heptazacycloheneicos-2-yl]propionic acid Formula: C34H57N11O13 MolecularWeight: 827.88228

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)O)C(C)C)CCCN=C(N)N)CCC(=O)O)CCCCN)CCC(=O)O

Isomeric SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)O)C(C)C)CCCN=C(N)N)CCC(=O)O)CCCCN)CCC(=O)O

InChI

InChI=1S/C34H57N11O13/c1-16(2)26-33(58)44-22(15-25(50)51)32(57)39-17(3)27(52)40-20(9-11-23(46)47)29(54)41-18(7-4-5-13-35)28(53)43-21(10-12-24(48)49)30(55)42-19(31(56)45-26)8-6-14-38-34(36)37/h16-22,26H,4-15,35H2,1-3H3,(H,39,57)(H,40,52)(H,41,54)(H,42,55)(H,43,53)(H,44,58)(H,45,56)(H,46,47)(H,48,49)(H,50,51)(H4,36,37,38)/t17-,18-,19-,20-,21-,22-,26-/m0/s1