(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}pentanamide

• ChemBase ID: 214108
• 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)C(CC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCC([C@@H](C(=O)NCCC(C)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C30H36N4O3/c1-5-18(4)25(29(36)31-15-14-17(2)3)33-28(35)24-16-22-19-10-8-9-13-23(19)32-26(22)27-20-11-6-7-12-21(20)30(37)34(24)27/h6-13,17-18,24-25,27,32H,5,14-16H2,1-4H3,(H,31,36)(H,33,35)/t18?,24-,25-,27?/m0/s1
• InChIKey: GZYBWNYEIKPHEW-WIHAZQSJSA-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}pentanamide
• 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}pentanamide

Database IDs

• PubChem SID: 164270018
• PubChem CID: 16405278

CALCULATED PROPERTIES

• Acid pKa: 12.526331
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.3784933
• LogD (pH = 7.4): 4.3784904
• Log P: 4.3784933
• Molar Refractivity: 143.9058 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