(2S)-N-[(4-chlorophenyl)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}-3-phenylpropanamide

• ChemBase ID: 215114
• Molecular Formular: C35H29ClN4O3
• Molecular Mass: 589.08276
• Monoisotopic Mass: 588.19281849
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2ccc(Cl)cc2)Cc2ccccc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C35H29ClN4O3/c36-23-16-14-22(15-17-23)20-37-33(41)29(18-21-8-2-1-3-9-21)39-34(42)30-19-27-24-10-6-7-13-28(24)38-31(27)32-25-11-4-5-12-26(25)35(43)40(30)32/h1-17,29-30,32,38H,18-20H2,(H,37,41)(H,39,42)/t29-,30-,32?/m0/s1
• InChIKey: DVKFVKHIELLARS-XNVRKLAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(4-chlorophenyl)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}-3-phenylpropanamide
• IUPAC Traditional name: (2S)-N-[(4-chlorophenyl)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}-3-phenylpropanamide

Database IDs

• PubChem SID: 164271024
• PubChem CID: 16405752

CALCULATED PROPERTIES

• Acid pKa: 11.832853
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.4203553
• LogD (pH = 7.4): 5.4203415
• Log P: 5.420356
• Molar Refractivity: 165.9234 cm^3
• Polarizability: 64.68574 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds