3-[[2-[2-(2-fluorophenyl)-3-(2-fluorophenyl)sulfonyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoic acid

C31H31F2N3O8S — CID 19700429

IUPAC3-[[2-[2-(2-fluorophenyl)-3-(2-fluorophenyl)sulfonyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoic acid
SMILESCC(C)(C)OC(=O)C1CC(S(=O)(=O)c2ccccc2F)C(c2ccccc2F)N1C(=O)CNC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C31H31F2N3O8S/c1-31(2,3)44-29(40)23-16-25(45(42,43)24-14-7-6-13-22(24)33)27(20-11-4-5-12-21(20)32)36(23)26(37)17-34-30(41)35-19-10-8-9-18(15-19)28(38)39/h4-15,23,25,27H,16-17H2,1-3H3,(H,38,39)(H2,34,35,41)
InChIKeySUHKGJBGLFSKEH-UHFFFAOYSA-N
MW643.67 g/mol
LogP4.31
Rot. Bonds8

About 3-[[2-[2-(2-fluorophenyl)-3-(2-fluorophenyl)sulfonyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoic acid

3-[[2-[2-(2-fluorophenyl)-3-(2-fluorophenyl)sulfonyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoic acid (PubChem CID 19700429) has the molecular formula C31H31F2N3O8S and a molecular weight of 643.67 g/mol. Its IUPAC name is 3-[[2-[2-(2-fluorophenyl)-3-(2-fluorophenyl)sulfonyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[2-(2-fluorophenyl)-3-(2-fluorophenyl)sulfonyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoic acid
PubChem CID19700429
Molecular FormulaC31H31F2N3O8S
Molecular Weight643.67 g/mol
Exact Mass643.18
IUPAC Name3-[[2-[2-(2-fluorophenyl)-3-(2-fluorophenyl)sulfonyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoic acid
SMILESCC(C)(C)OC(=O)C1CC(S(=O)(=O)c2ccccc2F)C(c2ccccc2F)N1C(=O)CNC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C31H31F2N3O8S/c1-31(2,3)44-29(40)23-16-25(45(42,43)24-14-7-6-13-22(24)33)27(20-11-4-5-12-21(20)32)36(23)26(37)17-34-30(41)35-19-10-8-9-18(15-19)28(38)39/h4-15,23,25,27H,16-17H2,1-3H3,(H,38,39)(H2,34,35,41)
InChIKeySUHKGJBGLFSKEH-UHFFFAOYSA-N
XLogP4.31
TPSA159.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.67
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(2-fluorophenyl)-3-(2-fluorophenyl)sulfonyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[2-[2-(2-fluorophenyl)-3-(2-fluorophenyl)sulfonyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoic acid (CID 19700429) is 3-[[2-[2-(2-fluorophenyl)-3-(2-fluorophenyl)sulfonyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[2-[2-(2-fluorophenyl)-3-(2-fluorophenyl)sulfonyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[2-[2-(2-fluorophenyl)-3-(2-fluorophenyl)sulfonyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoic acid is CC(C)(C)OC(=O)C1CC(S(=O)(=O)c2ccccc2F)C(c2ccccc2F)N1C(=O)CNC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[2-(2-fluorophenyl)-3-(2-fluorophenyl)sulfonyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoic acid?
The InChIKey is SUHKGJBGLFSKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N3O8S/c1-31(2,3)44-29(40)23-16-25(45(42,43)24-14-7-6-13-22(24)33)27(20-11-4-5-12-21(20)32)36(23)26(37)17-34-30(41)35-19-10-8-9-18(15-19)28(38)39/h4-15,23,25,27H,16-17H2,1-3H3,(H,38,39)(H2,34,35,41).
What are the key properties of 3-[[2-[2-(2-fluorophenyl)-3-(2-fluorophenyl)sulfonyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoic acid?
3-[[2-[2-(2-fluorophenyl)-3-(2-fluorophenyl)sulfonyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoic acid has a molecular weight of 643.67 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(2-fluorophenyl)-3-(2-fluorophenyl)sulfonyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 19700429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).