(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}pentanamide

• ChemBase ID: 211340
• Molecular Formular: C32H32N4O3
• Molecular Mass: 520.62148
• Monoisotopic Mass: 520.2474409
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2ccccc2)C(CC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCC([C@@H](C(=O)NCc1ccccc1)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C32H32N4O3/c1-3-19(2)27(31(38)33-18-20-11-5-4-6-12-20)35-30(37)26-17-24-21-13-9-10-16-25(21)34-28(24)29-22-14-7-8-15-23(22)32(39)36(26)29/h4-16,19,26-27,29,34H,3,17-18H2,1-2H3,(H,33,38)(H,35,37)/t19?,26-,27-,29?/m0/s1
• InChIKey: FXRLIEJTHLKWBW-FLKAPNPQSA-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}pentanamide
• 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}pentanamide

Database IDs

• PubChem SID: 164267250
• PubChem CID: 16403811

CALCULATED PROPERTIES

• Acid pKa: 12.440554
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.4920483
• LogD (pH = 7.4): 4.492045
• Log P: 4.4920483
• Molar Refractivity: 150.0962 cm^3
• Polarizability: 58.764496 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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