(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}butanamide

• ChemBase ID: 213164
• Molecular Formular: C30H34N4O3
• Molecular Mass: 498.61596
• Monoisotopic Mass: 498.26309097
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NC2CCCCC2)C(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC([C@@H](C(=O)NC1CCCCC1)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C30H34N4O3/c1-17(2)25(29(36)31-18-10-4-3-5-11-18)33-28(35)24-16-22-19-12-8-9-15-23(19)32-26(22)27-20-13-6-7-14-21(20)30(37)34(24)27/h6-9,12-15,17-18,24-25,27,32H,3-5,10-11,16H2,1-2H3,(H,31,36)(H,33,35)/t24-,25-,27?/m0/s1
• InChIKey: VAIKMUSEBVTDCK-MVAOMIMOSA-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}butanamide
• 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}butanamide

Database IDs

• PubChem SID: 164269074
• PubChem CID: 16404893

CALCULATED PROPERTIES

• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.469038
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.1222773
• LogD (pH = 7.4): 4.122274
• Log P: 4.1222773
• Molar Refractivity: 141.8968 cm^3
• Polarizability: 55.800243 Å^3

PROPERTIES

Product Information

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