(2S)-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}-N-(2-phenylethyl)propanamide

• ChemBase ID: 213984
• Molecular Formular: C30H28N4O3
• Molecular Mass: 492.56832
• Monoisotopic Mass: 492.21614078
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCc2ccccc2)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C)NCCc1ccccc1
• InChI: InChI=1S/C30H28N4O3/c1-18(28(35)31-16-15-19-9-3-2-4-10-19)32-29(36)25-17-23-20-11-7-8-14-24(20)33-26(23)27-21-12-5-6-13-22(21)30(37)34(25)27/h2-14,18,25,27,33H,15-17H2,1H3,(H,31,35)(H,32,36)/t18-,25-,27?/m0/s1
• InChIKey: WNXWJLWKBXGRKS-YZAZIPGMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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}-N-(2-phenylethyl)propanamide
• IUPAC Traditional name: (2S)-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}-N-(2-phenylethyl)propanamide

Database IDs

• PubChem SID: 164269894
• PubChem CID: 16405245

CALCULATED PROPERTIES

• Acid pKa: 12.476383
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.4486456
• LogD (pH = 7.4): 3.4486425
• Log P: 3.4486458
• Molar Refractivity: 141.2546 cm^3
• Polarizability: 55.078644 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds