(2S)-N-cyclopentyl-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: 214572
• Molecular Formular: C29H32N4O3
• Molecular Mass: 484.58938
• Monoisotopic Mass: 484.2474409
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NC2CCCC2)C(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC([C@@H](C(=O)NC1CCCC1)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C29H32N4O3/c1-16(2)24(28(35)30-17-9-3-4-10-17)32-27(34)23-15-21-18-11-7-8-14-22(18)31-25(21)26-19-12-5-6-13-20(19)29(36)33(23)26/h5-8,11-14,16-17,23-24,26,31H,3-4,9-10,15H2,1-2H3,(H,30,35)(H,32,34)/t23-,24-,26?/m0/s1
• InChIKey: MTABIBHUHWDYAD-OKHNBNEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclopentyl-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-cyclopentyl-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: 164270482
• PubChem CID: 16405393

CALCULATED PROPERTIES

• Acid pKa: 12.438858
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.6777084
• LogD (pH = 7.4): 3.677705
• Log P: 3.6777084
• Molar Refractivity: 137.2958 cm^3
• Polarizability: 53.95737 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds