(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-3-phenylpropanamide

• ChemBase ID: 216134
• Molecular Formular: C32H35N3O5S
• Molecular Mass: 573.7024
• Monoisotopic Mass: 573.22974224
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCCc2cc(c(cc2)OC)OC)Cc2ccccc2)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: COc1cc(CCNC(=O)[C@@H](NC(=O)[C@H]2N3C(SC2(C)C)c2c(C3=O)cccc2)Cc2ccccc2)ccc1OC
• InChI: InChI=1S/C32H35N3O5S/c1-32(2)27(35-30(38)22-12-8-9-13-23(22)31(35)41-32)29(37)34-24(18-20-10-6-5-7-11-20)28(36)33-17-16-21-14-15-25(39-3)26(19-21)40-4/h5-15,19,24,27,31H,16-18H2,1-4H3,(H,33,36)(H,34,37)/t24-,27+,31?/m0/s1
• InChIKey: BRBXFNKBIOVGNI-YZTXBMTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-3-phenylpropanamide
• IUPAC Traditional name: (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-3-phenylpropanamide

Database IDs

• PubChem SID: 164272044
• PubChem CID: 16406583

CALCULATED PROPERTIES

• Acid pKa: 11.980623
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.150924
• LogD (pH = 7.4): 4.150914
• Log P: 4.150924
• Molar Refractivity: 159.3805 cm^3
• Polarizability: 61.671223 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds