2-[(2S,8S)-8-[3-[bis(azanyl)methylideneamino]propyl]-16-methyl-4,7,10,13-tetrakis(oxidanylidene)-3,6,9,14-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-2-yl]ethanoic acid

Systemtic Name: 2-[(2S,8S)-8-[3-[bis(azanyl)methylideneamino]propyl]-16-methyl-4,7,10,13-tetrakis(oxidanylidene)-3,6,9,14-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-2-yl]ethanoic acid Openeye Name: 2-[(2S,8S)-8-(3-guanidinopropyl)-16-methyl-4,7,10,13-tetraoxo-3,6,9,14-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-2-yl]acetic acid CAS Name: 2-[(2S,8S)-8-[3-(diaminomethylideneamino)propyl]-16-methyl-4,7,10,13-tetraoxo-3,6,9,14-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-2-yl]acetic acid IUPAC Name: 2-[(2S,8S)-8-[3-(diaminomethylideneamino)propyl]-16-methyl-4,7,10,13-tetraoxo-3,6,9,14-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-2-yl]acetic acid Traditional Name: 2-[(2S,8S)-8-(3-guanidinopropyl)-4,7,10,13-tetraketo-16-methyl-3,6,9,14-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-2-yl]acetic acid Formula: C22H31N7O6 MolecularWeight: 489.52484

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C=C(C=C1)C(NC(=O)CNC(=O)C(NC(=O)CCC(=O)N2)CCCN=C(N)N)CC(=O)O

Isomeric SMILES

CC1=C2C=C(C=C1)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CCC(=O)N2)CCCN=C(N)N)CC(=O)O

InChI

InChI=1S/C22H31N7O6/c1-12-4-5-13-9-15(12)28-18(31)7-6-17(30)27-14(3-2-8-25-22(23)24)21(35)26-11-19(32)29-16(13)10-20(33)34/h4-5,9,14,16H,2-3,6-8,10-11H2,1H3,(H,26,35)(H,27,30)(H,28,31)(H,29,32)(H,33,34)(H4,23,24,25)/t14-,16-/m0/s1