2-[(3S,6S,9S,12S,19S)-3-[3-[bis(azanyl)methylideneamino]propyl]-12-methyl-9-[(1R)-1-oxidanylethyl]-2,5,8,11,14,18-hexakis(oxidanylidene)-1,4,7,10,13,17-hexazabicyclo[17.3.0]docosan-6-yl]ethanoic acid

Systemtic Name: 2-[(3S,6S,9S,12S,19S)-3-[3-[bis(azanyl)methylideneamino]propyl]-12-methyl-9-[(1R)-1-oxidanylethyl]-2,5,8,11,14,18-hexakis(oxidanylidene)-1,4,7,10,13,17-hexazabicyclo[17.3.0]docosan-6-yl]ethanoic acid Openeye Name: 2-[(3S,6S,9S,12S,19S)-3-(3-guanidinopropyl)-9-[(1R)-1-hydroxyethyl]-12-methyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazabicyclo[17.3.0]docosan-6-yl]acetic acid CAS Name: 2-[(3S,6S,9S,12S,19S)-3-[3-(diaminomethylideneamino)propyl]-9-[(1R)-1-hydroxyethyl]-12-methyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazabicyclo[17.3.0]docosan-6-yl]acetic acid IUPAC Name: 2-[(3S,6S,9S,12S,19S)-3-[3-(diaminomethylideneamino)propyl]-9-[(1R)-1-hydroxyethyl]-12-methyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazabicyclo[17.3.0]docosan-6-yl]acetic acid Traditional Name: 2-[(3S,6S,9S,12S,19S)-3-(3-guanidinopropyl)-9-[(1R)-1-hydroxyethyl]-2,5,8,11,14,18-hexaketo-12-methyl-1,4,7,10,13,17-hexazabicyclo[17.3.0]docosan-6-yl]acetic acid Formula: C25H41N9O9 MolecularWeight: 611.64794

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NCCC(=O)N1)CCCN=C(N)N)CC(=O)O)C(C)O

Isomeric SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCCC(=O)N1)CCCN=C(N)N)CC(=O)O)[C@@H](C)O

InChI

InChI=1S/C25H41N9O9/c1-12-20(39)33-19(13(2)35)23(42)32-15(11-18(37)38)21(40)31-14(5-3-8-29-25(26)27)24(43)34-10-4-6-16(34)22(41)28-9-7-17(36)30-12/h12-16,19,35H,3-11H2,1-2H3,(H,28,41)(H,30,36)(H,31,40)(H,32,42)(H,33,39)(H,37,38)(H4,26,27,29)/t12-,13+,14-,15-,16-,19-/m0/s1