3-[2-[(2S)-2-[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-methyl-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid

C31H32Cl2N4O5S — CID 69336980

About 3-[2-[(2S)-2-[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-methyl-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[(2S)-2-[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-methyl-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 69336980) has the molecular formula C31H32Cl2N4O5S and a molecular weight of 643.59 g/mol. Its IUPAC name is 3-[2-[(2S)-2-[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-methyl-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(2S)-2-[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-methyl-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid
• PubChem CID: 69336980
• Molecular Formula: C31H32Cl2N4O5S
• Molecular Weight: 643.59 g/mol
• Exact Mass: 642.15
• IUPAC Name: 3-[2-[(2S)-2-[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-methyl-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid
• SMILES: Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)C(C)(C)O[C@H]3CCCN3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21
• InChI: InChI=1S/C31H32Cl2N4O5S/c1-31(2,42-27-9-6-12-37(27)30-34-16-19(43-30)10-11-28(39)40)26(38)14-18-13-23(33)24(15-22(18)32)35-29(41)21-17-36(3)25-8-5-4-7-20(21)25/h4-5,7-8,13,15-17,27H,6,9-12,14H2,1-3H3,(H,35,41)(H,39,40)/t27-/m0/s1
• InChIKey: IHTYFJBDHPBRIF-MHZLTWQESA-N
• XLogP: 6.74
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.59
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-2-[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-methyl-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid?

The IUPAC name of 3-[2-[(2S)-2-[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-methyl-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid (CID 69336980) is 3-[2-[(2S)-2-[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-methyl-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid.

What is the SMILES notation for 3-[2-[(2S)-2-[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-methyl-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid?

The canonical SMILES for 3-[2-[(2S)-2-[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-methyl-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid is Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)C(C)(C)O[C@H]3CCCN3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21.

What is the InChIKey of 3-[2-[(2S)-2-[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-methyl-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid?

The InChIKey is IHTYFJBDHPBRIF-MHZLTWQESA-N. The full InChI is InChI=1S/C31H32Cl2N4O5S/c1-31(2,42-27-9-6-12-37(27)30-34-16-19(43-30)10-11-28(39)40)26(38)14-18-13-23(33)24(15-22(18)32)35-29(41)21-17-36(3)25-8-5-4-7-20(21)25/h4-5,7-8,13,15-17,27H,6,9-12,14H2,1-3H3,(H,35,41)(H,39,40)/t27-/m0/s1.

What are the key properties of 3-[2-[(2S)-2-[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-methyl-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid?

3-[2-[(2S)-2-[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-methyl-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 643.59 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2S)-2-[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-methyl-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 69336980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).