(2S)-N-[(4-methoxyphenyl)methyl]-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: 213250
• Molecular Formular: C32H32N4O4
• Molecular Mass: 536.62088
• Monoisotopic Mass: 536.24235552
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2ccc(cc2)OC)C(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C32H32N4O4/c1-18(2)27(31(38)33-17-19-12-14-20(40-3)15-13-19)35-30(37)26-16-24-21-8-6-7-11-25(21)34-28(24)29-22-9-4-5-10-23(22)32(39)36(26)29/h4-15,18,26-27,29,34H,16-17H2,1-3H3,(H,33,38)(H,35,37)/t26-,27-,29?/m0/s1
• InChIKey: KKHPXXAKOTUGDL-DARYULOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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: 164269160
• PubChem CID: 16404951

CALCULATED PROPERTIES

• Acid pKa: 12.221172
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.8898084
• LogD (pH = 7.4): 3.8898027
• Log P: 3.8898084
• Molar Refractivity: 151.9584 cm^3
• Polarizability: 59.429344 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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