2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid

C35H33FN4O7S — CID 19709584

About 2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid

2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (PubChem CID 19709584) has the molecular formula C35H33FN4O7S and a molecular weight of 672.74 g/mol. Its IUPAC name is 2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
• PubChem CID: 19709584
• Molecular Formula: C35H33FN4O7S
• Molecular Weight: 672.74 g/mol
• Exact Mass: 672.21
• IUPAC Name: 2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
• SMILES: CN(C(=O)C1CC(S(=O)(=O)c2ccccc2)C(c2ccccc2F)N1C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1
• InChI: InChI=1S/C35H33FN4O7S/c1-39(25-13-4-2-5-14-25)34(44)29-21-30(48(46,47)26-15-6-3-7-16-26)33(27-17-8-9-18-28(27)36)40(29)31(41)22-37-35(45)38-24-12-10-11-23(19-24)20-32(42)43/h2-19,29-30,33H,20-22H2,1H3,(H,42,43)(H2,37,38,45)
• InChIKey: LWFHYANJQHCXPG-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 153.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.74
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?

The IUPAC name of 2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (CID 19709584) is 2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?

The canonical SMILES for 2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is CN(C(=O)C1CC(S(=O)(=O)c2ccccc2)C(c2ccccc2F)N1C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1.

What is the InChIKey of 2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?

The InChIKey is LWFHYANJQHCXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN4O7S/c1-39(25-13-4-2-5-14-25)34(44)29-21-30(48(46,47)26-15-6-3-7-16-26)33(27-17-8-9-18-28(27)36)40(29)31(41)22-37-35(45)38-24-12-10-11-23(19-24)20-32(42)43/h2-19,29-30,33H,20-22H2,1H3,(H,42,43)(H2,37,38,45).

What are the key properties of 2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?

2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid has a molecular weight of 672.74 g/mol, XLogP of 4.42, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 19709584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).