(2S)-N-cyclohexyl-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: 212367
• Molecular Formular: C31H36N4O3
• Molecular Mass: 512.64254
• Monoisotopic Mass: 512.27874103
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NC2CCCCC2)C(CC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCC([C@@H](C(=O)NC1CCCCC1)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C31H36N4O3/c1-3-18(2)26(30(37)32-19-11-5-4-6-12-19)34-29(36)25-17-23-20-13-9-10-16-24(20)33-27(23)28-21-14-7-8-15-22(21)31(38)35(25)28/h7-10,13-16,18-19,25-26,28,33H,3-6,11-12,17H2,1-2H3,(H,32,37)(H,34,36)/t18?,25-,26-,28?/m0/s1
• InChIKey: ACHQQXBCGYQFNN-QDUCOVSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclohexyl-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-cyclohexyl-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: 164268277
• PubChem CID: 16404418

CALCULATED PROPERTIES

• Acid pKa: 12.493964
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.566846
• LogD (pH = 7.4): 4.5668426
• Log P: 4.566846
• Molar Refractivity: 146.4978 cm^3
• Polarizability: 57.643356 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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