(2S)-N-[(2-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}propanamide

• ChemBase ID: 214098
• Molecular Formular: C29H25ClN4O3
• Molecular Mass: 512.9868
• Monoisotopic Mass: 512.16151836
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2c(Cl)cccc2)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C)NCc1ccccc1Cl
• InChI: InChI=1S/C29H25ClN4O3/c1-16(27(35)31-15-17-8-2-6-12-22(17)30)32-28(36)24-14-21-18-9-5-7-13-23(18)33-25(21)26-19-10-3-4-11-20(19)29(37)34(24)26/h2-13,16,24,26,33H,14-15H2,1H3,(H,31,35)(H,32,36)/t16-,24-,26?/m0/s1
• InChIKey: BARYXWVRTOAOHZ-GORLQWCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(2-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}propanamide
• IUPAC Traditional name: (2S)-N-[(2-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}propanamide

Database IDs

• PubChem SID: 164270008
• PubChem CID: 16405274

CALCULATED PROPERTIES

• Acid pKa: 11.844992
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.764029
• LogD (pH = 7.4): 3.7640154
• Log P: 3.7640293
• Molar Refractivity: 141.3044 cm^3
• Polarizability: 55.092106 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds