(2S)-N-[(2-chlorophenyl)methyl]-4-methyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}pentanamide

• ChemBase ID: 214063
• Molecular Formular: C32H31ClN4O3
• Molecular Mass: 555.06654
• Monoisotopic Mass: 554.20846855
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2c(Cl)cccc2)CC(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(C[C@@H](C(=O)NCc1ccccc1Cl)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C32H31ClN4O3/c1-18(2)15-26(30(38)34-17-19-9-3-7-13-24(19)33)36-31(39)27-16-23-20-10-6-8-14-25(20)35-28(23)29-21-11-4-5-12-22(21)32(40)37(27)29/h3-14,18,26-27,29,35H,15-17H2,1-2H3,(H,34,38)(H,36,39)/t26-,27-,29?/m0/s1
• InChIKey: UBIHKMMDMFMSIZ-DARYULOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(2-chlorophenyl)methyl]-4-methyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}pentanamide
• IUPAC Traditional name: (2S)-N-[(2-chlorophenyl)methyl]-4-methyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}pentanamide

Database IDs

• PubChem SID: 164269973
• PubChem CID: 16405264

CALCULATED PROPERTIES

• Acid pKa: 11.909654
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.0181394
• LogD (pH = 7.4): 5.0181274
• Log P: 5.0181394
• Molar Refractivity: 154.978 cm^3
• Polarizability: 60.617046 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds