(1S,5R,8S,14S,17S,19R)-8-[3-[bis(azanyl)methylideneamino]propyl]-14-(carboxymethyl)-5-[(4-nitrophenyl)methyl]-3,6,9,12,15-pentakis(oxidanylidene)-16-oxa-2,4,7,10,13-pentazabicyclo[15.3.0]icosane-19-carboxylic acid

Systemtic Name: (1S,5R,8S,14S,17S,19R)-8-[3-[bis(azanyl)methylideneamino]propyl]-14-(carboxymethyl)-5-[(4-nitrophenyl)methyl]-3,6,9,12,15-pentakis(oxidanylidene)-16-oxa-2,4,7,10,13-pentazabicyclo[15.3.0]icosane-19-carboxylic acid Openeye Name: (1S,5R,8S,14S,17S,19R)-14-(carboxymethyl)-8-(3-guanidinopropyl)-5-[(4-nitrophenyl)methyl]-3,6,9,12,15-pentaoxo-16-oxa-2,4,7,10,13-pentazabicyclo[15.3.0]icosane-19-carboxylic acid CAS Name: (1S,5R,8S,14S,17S,19R)-14-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-nitrophenyl)methyl]-3,6,9,12,15-pentaoxo-16-oxa-2,4,7,10,13-pentazabicyclo[15.3.0]eicosane-19-carboxylic acid IUPAC Name: (1S,5R,8S,14S,17S,19R)-14-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-nitrophenyl)methyl]-3,6,9,12,15-pentaoxo-16-oxa-2,4,7,10,13-pentazabicyclo[15.3.0]icosane-19-carboxylic acid Traditional Name: (1S,5R,8S,14S,17S,19R)-14-(carboxymethyl)-8-(3-guanidinopropyl)-3,6,9,12,15-pentaketo-5-(4-nitrobenzyl)-16-oxa-2,4,7,10,13-pentazabicyclo[15.3.0]eicosane-19-carboxylic acid Formula: C28H37N9O12 MolecularWeight: 691.64648

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Descriptors Computed from Structure

Canonical SMILES:

C1C(CC2C1NC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)O2)CC(=O)O)CCCN=C(N)N)CC3=CC=C(C=C3)[N+](=O)[O-])C(=O)O

Isomeric SMILES

C1[C@H](C[C@H]2[C@H]1NC(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O2)CC(=O)O)CCCN=C(N)N)CC3=CC=C(C=C3)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C28H37N9O12/c29-27(30)31-7-1-2-16-23(41)32-12-21(38)33-19(11-22(39)40)26(45)49-20-10-14(25(43)44)9-17(20)35-28(46)36-18(24(42)34-16)8-13-3-5-15(6-4-13)37(47)48/h3-6,14,16-20H,1-2,7-12H2,(H,32,41)(H,33,38)(H,34,42)(H,39,40)(H,43,44)(H4,29,30,31)(H2,35,36,46)/t14-,16+,17+,18-,19+,20+/m1/s1