2-[(3S,9S,12S,15R)-9-[3-(aminocarbonylamino)propyl]-2,5,8,11,14-pentakis(oxidanylidene)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]ethanoic acid

Systemtic Name: 2-[(3S,9S,12S,15R)-9-[3-(aminocarbonylamino)propyl]-2,5,8,11,14-pentakis(oxidanylidene)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]ethanoic acid Openeye Name: 2-[(3S,9S,12S,15R)-12-isopropyl-2,5,8,11,14-pentaoxo-9-(3-ureidopropyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid CAS Name: 2-[(3S,9S,12S,15R)-9-[3-(carbamoylamino)propyl]-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid IUPAC Name: 2-[(3S,9S,12S,15R)-9-[3-(carbamoylamino)propyl]-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid Traditional Name: 2-[(3S,9S,12S,15R)-12-isopropyl-2,5,8,11,14-pentaketo-9-(3-ureidopropyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid Formula: C22H35N7O8 MolecularWeight: 525.5554

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)N1)CC(=O)O)CCCNC(=O)N

Isomeric SMILES

CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N1)CC(=O)O)CCCNC(=O)N

InChI

InChI=1S/C22H35N7O8/c1-11(2)17-20(35)27-12(5-3-7-24-22(23)37)18(33)25-10-15(30)26-13(9-16(31)32)21(36)29-8-4-6-14(29)19(34)28-17/h11-14,17H,3-10H2,1-2H3,(H,25,33)(H,26,30)(H,27,35)(H,28,34)(H,31,32)(H3,23,24,37)/t12-,13-,14+,17-/m0/s1