(2S)-N-butyl-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: 214611
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCCC)C(CC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCCCNC(=O)[C@H](C(CC)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C29H34N4O3/c1-4-6-15-30-28(35)24(17(3)5-2)32-27(34)23-16-21-18-11-9-10-14-22(18)31-25(21)26-19-12-7-8-13-20(19)29(36)33(23)26/h7-14,17,23-24,26,31H,4-6,15-16H2,1-3H3,(H,30,35)(H,32,34)/t17?,23-,24-,26?/m0/s1
• InChIKey: PEMBDPCYQVOASM-XOWRHKRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-butyl-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-butyl-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: 164270521
• PubChem CID: 16405402

CALCULATED PROPERTIES

• Acid pKa: 12.497931
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.091474
• LogD (pH = 7.4): 4.091471
• Log P: 4.0914745
• Molar Refractivity: 139.3572 cm^3
• Polarizability: 54.68832 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds