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

C32H34FN3O8S — CID 19709599

IUPAC2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)C1CC(S(=O)(=O)c2ccccc2)C(c2ccccc2F)N1C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C32H34FN3O8S/c1-32(2,3)44-30(40)25-18-26(45(42,43)22-12-5-4-6-13-22)29(23-14-7-8-15-24(23)33)36(25)27(37)19-34-31(41)35-21-11-9-10-20(16-21)17-28(38)39/h4-16,25-26,29H,17-19H2,1-3H3,(H,38,39)(H2,34,35,41)
InChIKeyXUQJMNOFEHEBQY-UHFFFAOYSA-N
MW639.70 g/mol
LogP4.10
Rot. Bonds9

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

2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (PubChem CID 19709599) has the molecular formula C32H34FN3O8S and a molecular weight of 639.70 g/mol. Its IUPAC name is 2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
PubChem CID19709599
Molecular FormulaC32H34FN3O8S
Molecular Weight639.70 g/mol
Exact Mass639.21
IUPAC Name2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)C1CC(S(=O)(=O)c2ccccc2)C(c2ccccc2F)N1C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C32H34FN3O8S/c1-32(2,3)44-30(40)25-18-26(45(42,43)22-12-5-4-6-13-22)29(23-14-7-8-15-24(23)33)36(25)27(37)19-34-31(41)35-21-11-9-10-20(16-21)17-28(38)39/h4-16,25-26,29H,17-19H2,1-3H3,(H,38,39)(H2,34,35,41)
InChIKeyXUQJMNOFEHEBQY-UHFFFAOYSA-N
XLogP4.10
TPSA159.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.70
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (CID 19709599) is 2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is CC(C)(C)OC(=O)C1CC(S(=O)(=O)c2ccccc2)C(c2ccccc2F)N1C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?
The InChIKey is XUQJMNOFEHEBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O8S/c1-32(2,3)44-30(40)25-18-26(45(42,43)22-12-5-4-6-13-22)29(23-14-7-8-15-24(23)33)36(25)27(37)19-34-31(41)35-21-11-9-10-20(16-21)17-28(38)39/h4-16,25-26,29H,17-19H2,1-3H3,(H,38,39)(H2,34,35,41).
What are the key properties of 2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?
2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid has a molecular weight of 639.70 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 19709599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).