(2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-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}-3-phenylpropanamide

• ChemBase ID: 215665
• Molecular Formular: C36H36N4O3
• Molecular Mass: 572.69604
• Monoisotopic Mass: 572.27874103
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCC2=CCCCC2)Cc2ccccc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)Cc1ccccc1)NCCC1=CCCCC1
• InChI: InChI=1S/C36H36N4O3/c41-34(37-20-19-23-11-3-1-4-12-23)30(21-24-13-5-2-6-14-24)39-35(42)31-22-28-25-15-9-10-18-29(25)38-32(28)33-26-16-7-8-17-27(26)36(43)40(31)33/h2,5-11,13-18,30-31,33,38H,1,3-4,12,19-22H2,(H,37,41)(H,39,42)/t30-,31-,33?/m0/s1
• InChIKey: FAVACHYXCNOYGH-KZNDPDLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-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}-3-phenylpropanamide
• IUPAC Traditional name: (2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-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}-3-phenylpropanamide

Database IDs

• PubChem SID: 164271575
• PubChem CID: 16406231

CALCULATED PROPERTIES

• Acid pKa: 12.462465
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.167156
• LogD (pH = 7.4): 5.1671534
• Log P: 5.1671567
• Molar Refractivity: 167.779 cm^3
• Polarizability: 65.17184 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds