(2S)-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(1H-indol-3-yl)propanamide

• ChemBase ID: 216126
• Molecular Formular: C29H34N4O4S
• Molecular Mass: 534.66966
• Monoisotopic Mass: 534.23007659
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(C)C)CO)Cc2c[nH]c3c2cccc3)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H34N4O4S/c1-16(2)23(15-34)32-25(35)22(13-17-14-30-21-12-8-7-9-18(17)21)31-26(36)24-29(3,4)38-28-20-11-6-5-10-19(20)27(37)33(24)28/h5-12,14,16,22-24,28,30,34H,13,15H2,1-4H3,(H,31,36)(H,32,35)/t22-,23+,24+,28?/m0/s1
• InChIKey: GNFSXCKJFKXYTD-JNXWTNLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(1H-indol-3-yl)propanamide
• IUPAC Traditional name: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(1H-indol-3-yl)propanamide

Database IDs

• PubChem SID: 164272036
• PubChem CID: 16406575

CALCULATED PROPERTIES

• Acid pKa: 12.308484
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 3.1658628
• LogD (pH = 7.4): 3.165858
• Log P: 3.1658628
• Molar Refractivity: 147.8797 cm^3
• Polarizability: 58.379734 Å^3
• Polar Surface Area: 114.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds