(2S)-N-cyclopentyl-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: 215221
• Molecular Formular: C33H32N4O3
• Molecular Mass: 532.63218
• Monoisotopic Mass: 532.2474409
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NC2CCCC2)Cc2ccccc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)Cc1ccccc1)NC1CCCC1
• InChI: InChI=1S/C33H32N4O3/c38-31(34-21-12-4-5-13-21)27(18-20-10-2-1-3-11-20)36-32(39)28-19-25-22-14-8-9-17-26(22)35-29(25)30-23-15-6-7-16-24(23)33(40)37(28)30/h1-3,6-11,14-17,21,27-28,30,35H,4-5,12-13,18-19H2,(H,34,38)(H,36,39)/t27-,28-,30?/m0/s1
• InChIKey: IOAQDRIFWMKWQW-SRBHEWTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclopentyl-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-cyclopentyl-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: 164271131
• PubChem CID: 16405843

CALCULATED PROPERTIES

• Acid pKa: 12.400243
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.4465394
• LogD (pH = 7.4): 4.4465356
• Log P: 4.4465394
• Molar Refractivity: 152.9192 cm^3
• Polarizability: 59.877415 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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