(2S)-N-[(4-fluorophenyl)methyl]-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: 214360
• Molecular Formular: C32H31FN4O3
• Molecular Mass: 538.6119432
• Monoisotopic Mass: 538.23801909
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2ccc(F)cc2)C(CC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCC([C@@H](C(=O)NCc1ccc(cc1)F)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C32H31FN4O3/c1-3-18(2)27(31(39)34-17-19-12-14-20(33)15-13-19)36-30(38)26-16-24-21-8-6-7-11-25(21)35-28(24)29-22-9-4-5-10-23(22)32(40)37(26)29/h4-15,18,26-27,29,35H,3,16-17H2,1-2H3,(H,34,39)(H,36,38)/t18?,26-,27-,29?/m0/s1
• InChIKey: MVTBSMKATUIRGG-AAPCLKOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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: 164270270
• PubChem CID: 16405342

CALCULATED PROPERTIES

• Acid pKa: 11.884618
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.6347504
• LogD (pH = 7.4): 4.634738
• Log P: 4.6347504
• Molar Refractivity: 150.3126 cm^3
• Polarizability: 58.401012 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds