(2S)-N-cyclopropyl-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: 214188
• Molecular Formular: C28H30N4O3
• Molecular Mass: 470.5628
• Monoisotopic Mass: 470.23179084
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NC2CC2)CC(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(C[C@@H](C(=O)NC1CC1)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C28H30N4O3/c1-15(2)13-22(26(33)29-16-11-12-16)31-27(34)23-14-20-17-7-5-6-10-21(17)30-24(20)25-18-8-3-4-9-19(18)28(35)32(23)25/h3-10,15-16,22-23,25,30H,11-14H2,1-2H3,(H,29,33)(H,31,34)/t22-,23-,25?/m0/s1
• InChIKey: SJKOCRICVAZLJA-REQUTJCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclopropyl-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-cyclopropyl-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: 164270098
• PubChem CID: 16405296

CALCULATED PROPERTIES

• Acid pKa: 12.43919
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.155186
• LogD (pH = 7.4): 3.1551826
• Log P: 3.1551862
• Molar Refractivity: 132.7718 cm^3
• Polarizability: 52.11477 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds