(2S)-N-benzyl-3-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}butanamide

• ChemBase ID: 215570
• Molecular Formular: C31H30N4O3
• Molecular Mass: 506.5949
• Monoisotopic Mass: 506.23179084
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC([C@@H](C(=O)NCc1ccccc1)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C31H30N4O3/c1-18(2)26(30(37)32-17-19-10-4-3-5-11-19)34-29(36)25-16-23-20-12-8-9-15-24(20)33-27(23)28-21-13-6-7-14-22(21)31(38)35(25)28/h3-15,18,25-26,28,33H,16-17H2,1-2H3,(H,32,37)(H,34,36)/t25-,26-,28?/m0/s1
• InChIKey: KKCQOKBFNYMQLR-QIELNMHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-benzyl-3-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}butanamide
• IUPAC Traditional name: (2S)-N-benzyl-3-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}butanamide

Database IDs

• PubChem SID: 164271480
• PubChem CID: 16406146

CALCULATED PROPERTIES

• Acid pKa: 12.414834
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.0474796
• LogD (pH = 7.4): 4.047476
• Log P: 4.0474796
• Molar Refractivity: 145.4952 cm^3
• Polarizability: 56.920452 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds