2-[[(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(dimethylcarbamoyl)phenyl]phenyl]propanoic acid

C30H32ClN3O6S — CID 20687462

About 2-[[(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(dimethylcarbamoyl)phenyl]phenyl]propanoic acid

2-[[(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(dimethylcarbamoyl)phenyl]phenyl]propanoic acid (PubChem CID 20687462) has the molecular formula C30H32ClN3O6S and a molecular weight of 598.12 g/mol. Its IUPAC name is 2-[[(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(dimethylcarbamoyl)phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(dimethylcarbamoyl)phenyl]phenyl]propanoic acid
• PubChem CID: 20687462
• Molecular Formula: C30H32ClN3O6S
• Molecular Weight: 598.12 g/mol
• Exact Mass: 597.17
• IUPAC Name: 2-[[(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(dimethylcarbamoyl)phenyl]phenyl]propanoic acid
• SMILES: CN(C)C(=O)c1ccccc1-c1ccc(CC(NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cccc(Cl)c2)C(=O)O)cc1
• InChI: InChI=1S/C30H32ClN3O6S/c1-30(16-7-17-34(30)41(39,40)23-9-6-8-22(31)19-23)29(38)32-26(28(36)37)18-20-12-14-21(15-13-20)24-10-4-5-11-25(24)27(35)33(2)3/h4-6,8-15,19,26H,7,16-18H2,1-3H3,(H,32,38)(H,36,37)/t26?,30-/m0/s1
• InChIKey: BOBVLHMNLAOMIF-WSXWNZDHSA-N
• XLogP: 4.06
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.12
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(dimethylcarbamoyl)phenyl]phenyl]propanoic acid?

The IUPAC name of 2-[[(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(dimethylcarbamoyl)phenyl]phenyl]propanoic acid (CID 20687462) is 2-[[(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(dimethylcarbamoyl)phenyl]phenyl]propanoic acid.

What is the SMILES notation for 2-[[(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(dimethylcarbamoyl)phenyl]phenyl]propanoic acid?

The canonical SMILES for 2-[[(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(dimethylcarbamoyl)phenyl]phenyl]propanoic acid is CN(C)C(=O)c1ccccc1-c1ccc(CC(NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cccc(Cl)c2)C(=O)O)cc1.

What is the InChIKey of 2-[[(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(dimethylcarbamoyl)phenyl]phenyl]propanoic acid?

The InChIKey is BOBVLHMNLAOMIF-WSXWNZDHSA-N. The full InChI is InChI=1S/C30H32ClN3O6S/c1-30(16-7-17-34(30)41(39,40)23-9-6-8-22(31)19-23)29(38)32-26(28(36)37)18-20-12-14-21(15-13-20)24-10-4-5-11-25(24)27(35)33(2)3/h4-6,8-15,19,26H,7,16-18H2,1-3H3,(H,32,38)(H,36,37)/t26?,30-/m0/s1.

What are the key properties of 2-[[(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(dimethylcarbamoyl)phenyl]phenyl]propanoic acid?

2-[[(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(dimethylcarbamoyl)phenyl]phenyl]propanoic acid has a molecular weight of 598.12 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(dimethylcarbamoyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 20687462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).