(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-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}butanamide

• ChemBase ID: 215281
• Molecular Formular: C33H34N4O4
• Molecular Mass: 550.64746
• Monoisotopic Mass: 550.25800559
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCc2ccc(cc2)OC)C(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@H](C(C)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C33H34N4O4/c1-19(2)28(32(39)34-17-16-20-12-14-21(41-3)15-13-20)36-31(38)27-18-25-22-8-6-7-11-26(22)35-29(25)30-23-9-4-5-10-24(23)33(40)37(27)30/h4-15,19,27-28,30,35H,16-18H2,1-3H3,(H,34,39)(H,36,38)/t27-,28-,30?/m0/s1
• InChIKey: PHVTTZDNEZWUHZ-SRBHEWTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-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}butanamide
• IUPAC Traditional name: (2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-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}butanamide

Database IDs

• PubChem SID: 164271191
• PubChem CID: 16405891

CALCULATED PROPERTIES

• Acid pKa: 12.286908
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.1784697
• LogD (pH = 7.4): 4.178465
• Log P: 4.1784697
• Molar Refractivity: 156.7134 cm^3
• Polarizability: 61.274292 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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