(2S)-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}-3-phenylpropanamide

• ChemBase ID: 215214
• Molecular Formular: C33H34N4O3
• Molecular Mass: 534.64806
• Monoisotopic Mass: 534.26309097
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCC(C)C)Cc2ccccc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(CCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)Cc1ccccc1)C
• InChI: InChI=1S/C33H34N4O3/c1-20(2)16-17-34-31(38)27(18-21-10-4-3-5-11-21)36-32(39)28-19-25-22-12-8-9-15-26(22)35-29(25)30-23-13-6-7-14-24(23)33(40)37(28)30/h3-15,20,27-28,30,35H,16-19H2,1-2H3,(H,34,38)(H,36,39)/t27-,28-,30?/m0/s1
• InChIKey: MNDWQPBQPMQPHO-SRBHEWTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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}-3-phenylpropanamide
• IUPAC Traditional name: (2S)-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}-3-phenylpropanamide

Database IDs

• PubChem SID: 164271124
• PubChem CID: 16405836

CALCULATED PROPERTIES

• Acid pKa: 12.456784
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.702756
• LogD (pH = 7.4): 4.7027526
• Log P: 4.702756
• Molar Refractivity: 154.9282 cm^3
• Polarizability: 60.61066 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