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

C23H32FN3O6 — CID 19709510

IUPAC5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)CNC(=O)C1CC(C(=O)O)N(C(=O)CNC(=O)OC(C)(C)C)C1c1ccccc1F
InChIInChI=1S/C23H32FN3O6/c1-13(2)11-25-20(29)15-10-17(21(30)31)27(19(15)14-8-6-7-9-16(14)24)18(28)12-26-22(32)33-23(3,4)5/h6-9,13,15,17,19H,10-12H2,1-5H3,(H,25,29)(H,26,32)(H,30,31)
InChIKeyPFPSGHYLTPKLHV-UHFFFAOYSA-N
MW465.52 g/mol
LogP2.47
Rot. Bonds7

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

5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 19709510) has the molecular formula C23H32FN3O6 and a molecular weight of 465.52 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID19709510
Molecular FormulaC23H32FN3O6
Molecular Weight465.52 g/mol
Exact Mass465.23
IUPAC Name5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)CNC(=O)C1CC(C(=O)O)N(C(=O)CNC(=O)OC(C)(C)C)C1c1ccccc1F
InChIInChI=1S/C23H32FN3O6/c1-13(2)11-25-20(29)15-10-17(21(30)31)27(19(15)14-8-6-7-9-16(14)24)18(28)12-26-22(32)33-23(3,4)5/h6-9,13,15,17,19H,10-12H2,1-5H3,(H,25,29)(H,26,32)(H,30,31)
InChIKeyPFPSGHYLTPKLHV-UHFFFAOYSA-N
XLogP2.47
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 19709510) is 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylic acid is CC(C)CNC(=O)C1CC(C(=O)O)N(C(=O)CNC(=O)OC(C)(C)C)C1c1ccccc1F.
What is the InChIKey of 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PFPSGHYLTPKLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O6/c1-13(2)11-25-20(29)15-10-17(21(30)31)27(19(15)14-8-6-7-9-16(14)24)18(28)12-26-22(32)33-23(3,4)5/h6-9,13,15,17,19H,10-12H2,1-5H3,(H,25,29)(H,26,32)(H,30,31).
What are the key properties of 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylic acid?
5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 465.52 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19709510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).