(2S)-3-methyl-N-(3-methylbutyl)-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: 214511
• 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)NCCC(C)C)C(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(CCNC(=O)[C@H](C(C)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C29H34N4O3/c1-16(2)13-14-30-28(35)24(17(3)4)32-27(34)23-15-21-18-9-7-8-12-22(18)31-25(21)26-19-10-5-6-11-20(19)29(36)33(23)26/h5-12,16-17,23-24,26,31H,13-15H2,1-4H3,(H,30,35)(H,32,34)/t23-,24-,26?/m0/s1
• InChIKey: QOQLJFAWHPEFKJ-OKHNBNEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-N-(3-methylbutyl)-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)-3-methyl-N-(3-methylbutyl)-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: 164270421
• PubChem CID: 16405380

CALCULATED PROPERTIES

• Acid pKa: 12.501535
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.9339247
• LogD (pH = 7.4): 3.9339216
• Log P: 3.9339247
• Molar Refractivity: 139.3048 cm^3
• Polarizability: 54.68832 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds