(2S)-4-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}-N-(oxolan-2-ylmethyl)pentanamide

• ChemBase ID: 214292
• Molecular Formular: C30H34N4O4
• Molecular Mass: 514.61536
• Monoisotopic Mass: 514.25800559
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCC2OCCC2)CC(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(C[C@@H](C(=O)NCC1CCCO1)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C30H34N4O4/c1-17(2)14-24(28(35)31-16-18-8-7-13-38-18)33-29(36)25-15-22-19-9-5-6-12-23(19)32-26(22)27-20-10-3-4-11-21(20)30(37)34(25)27/h3-6,9-12,17-18,24-25,27,32H,7-8,13-16H2,1-2H3,(H,31,35)(H,33,36)/t18?,24-,25-,27?/m0/s1
• InChIKey: KRFNIBVBZRNIBR-WIHAZQSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-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}-N-(oxolan-2-ylmethyl)pentanamide
• IUPAC Traditional name: (2S)-4-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}-N-(oxolan-2-ylmethyl)pentanamide

Database IDs

• PubChem SID: 164270202
• PubChem CID: 16405326

CALCULATED PROPERTIES

• Acid pKa: 12.437285
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1082106
• LogD (pH = 7.4): 3.108207
• Log P: 3.1082106
• Molar Refractivity: 143.8153 cm^3
• Polarizability: 56.489674 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds