(2S)-3-methyl-N-[(4-methylphenyl)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: 211110
• Molecular Formular: C33H34N4O3
• Molecular Mass: 534.64806
• Monoisotopic Mass: 534.26309097
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2ccc(cc2)C)C(CC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCC([C@@H](C(=O)NCc1ccc(cc1)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C33H34N4O3/c1-4-20(3)28(32(39)34-18-21-15-13-19(2)14-16-21)36-31(38)27-17-25-22-9-7-8-12-26(22)35-29(25)30-23-10-5-6-11-24(23)33(40)37(27)30/h5-16,20,27-28,30,35H,4,17-18H2,1-3H3,(H,34,39)(H,36,38)/t20?,27-,28-,30?/m0/s1
• InChIKey: NMODYODRCDDUFF-QRRIHYKISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-N-[(4-methylphenyl)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)-3-methyl-N-[(4-methylphenyl)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: 164267020
• PubChem CID: 16403667

CALCULATED PROPERTIES

• Acid pKa: 12.480333
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.00547
• LogD (pH = 7.4): 5.0054665
• Log P: 5.00547
• Molar Refractivity: 155.1374 cm^3
• Polarizability: 60.53005 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