prop-2-en-1-yl N-{9-[(2-{5-[(4S)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)amino]-6-{[(prop-2-en-1-yloxy)carbonyl]amino}acridin-3-yl}carbamate

• ChemBase ID: 162152
• Molecular Formular: C33H39N7O6S
• Molecular Mass: 661.77106
• Monoisotopic Mass: 661.268253
• SMILES: N(CCNC(=O)CCCC[C@@H]1SCC2C1NC(=O)N2)c1c2c(nc3c1ccc(c3)NC(=O)OCC=C)cc(cc2)NC(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)Nc1ccc2c(c1)nc1c(c2NCCNC(=O)CCCC[C@@H]2SCC3C2NC(=O)N3)ccc(c1)NC(=O)OCC=C
• InChI: InChI=1S/C33H39N7O6S/c1-3-15-45-32(43)36-20-9-11-22-24(17-20)38-25-18-21(37-33(44)46-16-4-2)10-12-23(25)29(22)35-14-13-34-28(41)8-6-5-7-27-30-26(19-47-27)39-31(42)40-30/h3-4,9-12,17-18,26-27,30H,1-2,5-8,13-16,19H2,(H,34,41)(H,35,38)(H,36,43)(H,37,44)(H2,39,40,42)/t26?,27-,30?/m0/s1
• InChIKey: RNBKZAUVHZDVGB-RITVZFNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl N-{9-[(2-{5-[(4S)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)amino]-6-{[(prop-2-en-1-yloxy)carbonyl]amino}acridin-3-yl}carbamate
• IUPAC Traditional name: prop-2-en-1-yl N-{9-[(2-{5-[(4S)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)amino]-6-{[(prop-2-en-1-yloxy)carbonyl]amino}acridin-3-yl}carbamate
• Synonyms: 2,7-Bis(alloxycarbonylamino)-9-(biotinylaminoethylamino)acridine

Database IDs

• CAS Number: 1219125-65-1
• PubChem SID: 162256287
• PubChem CID: 71314024

CALCULATED PROPERTIES

• Acid pKa: 12.452962
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 2.0648706
• LogD (pH = 7.4): 2.9290726
• Log P: 3.7201405
• Molar Refractivity: 182.3507 cm^3
• Polarizability: 70.867874 Å^3
• Polar Surface Area: 171.81 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Yellow Solid
• Melting Point: 170°C dec.