(2S)-4-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}pentanamide

• ChemBase ID: 214439
• Molecular Formular: C30H36N4O3
• Molecular Mass: 500.63184
• Monoisotopic Mass: 500.27874103
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCC(C)C)CC(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(CCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)CC(C)C)C
• InChI: InChI=1S/C30H36N4O3/c1-17(2)13-14-31-28(35)24(15-18(3)4)33-29(36)25-16-22-19-9-7-8-12-23(19)32-26(22)27-20-10-5-6-11-21(20)30(37)34(25)27/h5-12,17-18,24-25,27,32H,13-16H2,1-4H3,(H,31,35)(H,33,36)/t24-,25-,27?/m0/s1
• InChIKey: WNGPPSPUUVKOLH-MVAOMIMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270349
• PubChem CID: 16405361

CALCULATED PROPERTIES

• Acid pKa: 12.562042
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.3005395
• LogD (pH = 7.4): 4.300537
• Log P: 4.3005395
• Molar Refractivity: 143.9828 cm^3
• Polarizability: 56.53165 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds