2-[15-[3-[bis(azanyl)methylideneamino]propyl]-3-[bis(oxidanyl)methyl]-6-(carboxymethyl)-5,8,11,14,17-pentakis(oxidanylidene)-18-phenyl-1-thia-4,7,10,13,16-pentazacyclooctadec-9-yl]ethanoic acid

Systemtic Name: 2-[15-[3-[bis(azanyl)methylideneamino]propyl]-3-[bis(oxidanyl)methyl]-6-(carboxymethyl)-5,8,11,14,17-pentakis(oxidanylidene)-18-phenyl-1-thia-4,7,10,13,16-pentazacyclooctadec-9-yl]ethanoic acid Openeye Name: 2-[6-(carboxymethyl)-3-(dihydroxymethyl)-15-(3-guanidinopropyl)-5,8,11,14,17-pentaoxo-18-phenyl-1-thia-4,7,10,13,16-pentazacyclooctadec-9-yl]acetic acid CAS Name: 2-[6-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-3-(dihydroxymethyl)-5,8,11,14,17-pentaoxo-18-phenyl-1-thia-4,7,10,13,16-pentazacyclooctadec-9-yl]acetic acid IUPAC Name: 2-[6-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-3-(dihydroxymethyl)-5,8,11,14,17-pentaoxo-18-phenyl-1-thia-4,7,10,13,16-pentazacyclooctadec-9-yl]acetic acid Traditional Name: 2-[6-(carboxymethyl)-3-(dihydroxymethyl)-15-(3-guanidinopropyl)-5,8,11,14,17-pentaketo-18-phenyl-1-thia-4,7,10,13,16-pentazacyclooctadec-9-yl]acetic acid Formula: C27H38N8O11S MolecularWeight: 682.70262

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Descriptors Computed from Structure

Canonical SMILES:

C1C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(S1)C2=CC=CC=C2)CCCN=C(N)N)CC(=O)O)CC(=O)O)C(O)O

Isomeric SMILES

C1C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(S1)C2=CC=CC=C2)CCCN=C(N)N)CC(=O)O)CC(=O)O)C(O)O

InChI

InChI=1S/C27H38N8O11S/c28-27(29)30-8-4-7-14-22(41)31-11-18(36)32-15(9-19(37)38)23(42)34-16(10-20(39)40)24(43)35-17(26(45)46)12-47-21(25(44)33-14)13-5-2-1-3-6-13/h1-3,5-6,14-17,21,26,45-46H,4,7-12H2,(H,31,41)(H,32,36)(H,33,44)(H,34,42)(H,35,43)(H,37,38)(H,39,40)(H4,28,29,30)