4-(diethylcarbamoyl)-5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid

C23H32FN3O6 — CID 19709601

IUPAC4-(diethylcarbamoyl)-5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCCN(CC)C(=O)C1CC(C(=O)O)N(C(=O)CNC(=O)OC(C)(C)C)C1c1ccccc1F
InChIInChI=1S/C23H32FN3O6/c1-6-26(7-2)20(29)15-12-17(21(30)31)27(19(15)14-10-8-9-11-16(14)24)18(28)13-25-22(32)33-23(3,4)5/h8-11,15,17,19H,6-7,12-13H2,1-5H3,(H,25,32)(H,30,31)
InChIKeyGAIPAPJLAFLAFW-UHFFFAOYSA-N
MW465.52 g/mol
LogP2.56
Rot. Bonds7

About 4-(diethylcarbamoyl)-5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid

4-(diethylcarbamoyl)-5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 19709601) has the molecular formula C23H32FN3O6 and a molecular weight of 465.52 g/mol. Its IUPAC name is 4-(diethylcarbamoyl)-5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(diethylcarbamoyl)-5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID19709601
Molecular FormulaC23H32FN3O6
Molecular Weight465.52 g/mol
Exact Mass465.23
IUPAC Name4-(diethylcarbamoyl)-5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCCN(CC)C(=O)C1CC(C(=O)O)N(C(=O)CNC(=O)OC(C)(C)C)C1c1ccccc1F
InChIInChI=1S/C23H32FN3O6/c1-6-26(7-2)20(29)15-12-17(21(30)31)27(19(15)14-10-8-9-11-16(14)24)18(28)13-25-22(32)33-23(3,4)5/h8-11,15,17,19H,6-7,12-13H2,1-5H3,(H,25,32)(H,30,31)
InChIKeyGAIPAPJLAFLAFW-UHFFFAOYSA-N
XLogP2.56
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylcarbamoyl)-5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(diethylcarbamoyl)-5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid (CID 19709601) is 4-(diethylcarbamoyl)-5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(diethylcarbamoyl)-5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(diethylcarbamoyl)-5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid is CCN(CC)C(=O)C1CC(C(=O)O)N(C(=O)CNC(=O)OC(C)(C)C)C1c1ccccc1F.
What is the InChIKey of 4-(diethylcarbamoyl)-5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GAIPAPJLAFLAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O6/c1-6-26(7-2)20(29)15-12-17(21(30)31)27(19(15)14-10-8-9-11-16(14)24)18(28)13-25-22(32)33-23(3,4)5/h8-11,15,17,19H,6-7,12-13H2,1-5H3,(H,25,32)(H,30,31).
What are the key properties of 4-(diethylcarbamoyl)-5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid?
4-(diethylcarbamoyl)-5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 465.52 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylcarbamoyl)-5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19709601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).