(2S)-N-(3-methoxypropyl)-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: 214309
• Molecular Formular: C29H34N4O4
• Molecular Mass: 502.60466
• Monoisotopic Mass: 502.25800559
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCCOC)C(CC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COCCCNC(=O)[C@H](C(CC)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C29H34N4O4/c1-4-17(2)24(28(35)30-14-9-15-37-3)32-27(34)23-16-21-18-10-7-8-13-22(18)31-25(21)26-19-11-5-6-12-20(19)29(36)33(23)26/h5-8,10-13,17,23-24,26,31H,4,9,14-16H2,1-3H3,(H,30,35)(H,32,34)/t17?,23-,24-,26?/m0/s1
• InChIKey: OPGBRKUVCJTXEJ-XOWRHKRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3-methoxypropyl)-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-(3-methoxypropyl)-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: 164270219
• PubChem CID: 16405330

CALCULATED PROPERTIES

• Acid pKa: 12.431009
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7805595
• LogD (pH = 7.4): 2.780556
• Log P: 2.7805595
• Molar Refractivity: 141.3925 cm^3
• Polarizability: 55.37655 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds