2-[(2S,8S,12R,14S,15E,17S,19R)-8-[3-[bis(azanyl)methylideneamino]propyl]-12,14,17,19-tetramethyl-3,6,9,21-tetrakis(oxidanylidene)-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]ethanoic acid

Systemtic Name: 2-[(2S,8S,12R,14S,15E,17S,19R)-8-[3-[bis(azanyl)methylideneamino]propyl]-12,14,17,19-tetramethyl-3,6,9,21-tetrakis(oxidanylidene)-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]ethanoic acid Openeye Name: 2-[(2S,8S,12R,14S,15E,17S,19R)-8-(3-guanidinopropyl)-12,14,17,19-tetramethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]acetic acid CAS Name: 2-[(2S,8S,12R,14S,15E,17S,19R)-8-[3-(diaminomethylideneamino)propyl]-12,14,17,19-tetramethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacycloheneicos-15-en-2-yl]acetic acid IUPAC Name: 2-[(2S,8S,12R,14S,15E,17S,19R)-8-[3-(diaminomethylideneamino)propyl]-12,14,17,19-tetramethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]acetic acid Traditional Name: 2-[(2S,8S,12R,14S,15E,17S,19R)-8-(3-guanidinopropyl)-3,6,9,21-tetraketo-12,14,17,19-tetramethyl-1,4,7,10-tetrazacycloheneicos-15-en-2-yl]acetic acid Formula: C27H47N7O6 MolecularWeight: 565.70538

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(C=CC(CC(CNC(=O)C(NC(=O)CNC(=O)C(NC(=O)C1)CC(=O)O)CCCN=C(N)N)C)C)C

Isomeric SMILES

C[C@@H]1C[C@@H](/C=C/[C@H](C[C@H](CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)C1)CC(=O)O)CCCN=C(N)N)C)C)C

InChI

InChI=1S/C27H47N7O6/c1-16-7-8-17(2)11-19(4)14-31-25(39)20(6-5-9-30-27(28)29)33-23(36)15-32-26(40)21(13-24(37)38)34-22(35)12-18(3)10-16/h7-8,16-21H,5-6,9-15H2,1-4H3,(H,31,39)(H,32,40)(H,33,36)(H,34,35)(H,37,38)(H4,28,29,30)/b8-7+/t16-,17-,18-,19-,20+,21+/m1/s1