(2S)-N-(2-methoxyethyl)-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: 215374
• Molecular Formular: C31H30N4O4
• Molecular Mass: 522.5943
• Monoisotopic Mass: 522.22670546
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCOC)Cc2ccccc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C31H30N4O4/c1-39-16-15-32-29(36)25(17-19-9-3-2-4-10-19)34-30(37)26-18-23-20-11-7-8-14-24(20)33-27(23)28-21-12-5-6-13-22(21)31(38)35(26)28/h2-14,25-26,28,33H,15-18H2,1H3,(H,32,36)(H,34,37)/t25-,26-,28?/m0/s1
• InChIKey: ABHBZGBIYXUPCY-QIELNMHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2-methoxyethyl)-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-methoxyethyl)-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: 164271284
• PubChem CID: 16405974

CALCULATED PROPERTIES

• Acid pKa: 12.3379755
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.0448623
• LogD (pH = 7.4): 3.0448577
• Log P: 3.0448623
• Molar Refractivity: 147.5495 cm^3
• Polarizability: 57.60573 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds