(2S)-N-benzyl-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: 214743
• Molecular Formular: C35H30N4O3
• Molecular Mass: 554.6377
• Monoisotopic Mass: 554.23179084
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2ccccc2)Cc2ccccc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)Cc1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C35H30N4O3/c40-33(36-21-23-13-5-2-6-14-23)29(19-22-11-3-1-4-12-22)38-34(41)30-20-27-24-15-9-10-18-28(24)37-31(27)32-25-16-7-8-17-26(25)35(42)39(30)32/h1-18,29-30,32,37H,19-21H2,(H,36,40)(H,38,41)/t29-,30-,32?/m0/s1
• InChIKey: FGEMETYZWREDLH-XNVRKLAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-benzyl-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-benzyl-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: 164270653
• PubChem CID: 16405428

CALCULATED PROPERTIES

• Acid pKa: 12.37948
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.816311
• LogD (pH = 7.4): 4.816307
• Log P: 4.816311
• Molar Refractivity: 161.1186 cm^3
• Polarizability: 62.84648 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