4-benzoyl-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid

C30H28FN3O7 — CID 67656847

IUPAC4-benzoyl-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)c1cccc(NC(=O)NCC(=O)N2C(C(=O)O)CC(C(=O)c3ccccc3)C2c2ccccc2F)c1
InChIInChI=1S/C30H28FN3O7/c1-2-41-29(39)19-11-8-12-20(15-19)33-30(40)32-17-25(35)34-24(28(37)38)16-22(27(36)18-9-4-3-5-10-18)26(34)21-13-6-7-14-23(21)31/h3-15,22,24,26H,2,16-17H2,1H3,(H,37,38)(H2,32,33,40)
InChIKeyXCXVIWVYKWUZJD-UHFFFAOYSA-N
MW561.57 g/mol
LogP4.05
Rot. Bonds9

About 4-benzoyl-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid

4-benzoyl-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 67656847) has the molecular formula C30H28FN3O7 and a molecular weight of 561.57 g/mol. Its IUPAC name is 4-benzoyl-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-benzoyl-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID67656847
Molecular FormulaC30H28FN3O7
Molecular Weight561.57 g/mol
Exact Mass561.19
IUPAC Name4-benzoyl-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)c1cccc(NC(=O)NCC(=O)N2C(C(=O)O)CC(C(=O)c3ccccc3)C2c2ccccc2F)c1
InChIInChI=1S/C30H28FN3O7/c1-2-41-29(39)19-11-8-12-20(15-19)33-30(40)32-17-25(35)34-24(28(37)38)16-22(27(36)18-9-4-3-5-10-18)26(34)21-13-6-7-14-23(21)31/h3-15,22,24,26H,2,16-17H2,1H3,(H,37,38)(H2,32,33,40)
InChIKeyXCXVIWVYKWUZJD-UHFFFAOYSA-N
XLogP4.05
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.57
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 19968084
tert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 139692973
tert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 57209305
2-(2-fluorophenyl)-1-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 19709526
tert-butyl 4-acetyl-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 86751927
benzyl 3-[[2-[5-(2-fluorophenyl)-2-(2-methylpropylcarbamoyl)-3-sulfonylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoate
CID 139757850
tert-butyl 4-(dimethylcarbamoyl)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 139692966
ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
1-[2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 87814592
ethyl 3-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate
CID 20951432
1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid
CID 86751902
tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 56995835

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-benzoyl-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid (CID 67656847) is 4-benzoyl-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-benzoyl-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-benzoyl-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid is CCOC(=O)c1cccc(NC(=O)NCC(=O)N2C(C(=O)O)CC(C(=O)c3ccccc3)C2c2ccccc2F)c1.
What is the InChIKey of 4-benzoyl-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is XCXVIWVYKWUZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O7/c1-2-41-29(39)19-11-8-12-20(15-19)33-30(40)32-17-25(35)34-24(28(37)38)16-22(27(36)18-9-4-3-5-10-18)26(34)21-13-6-7-14-23(21)31/h3-15,22,24,26H,2,16-17H2,1H3,(H,37,38)(H2,32,33,40).
What are the key properties of 4-benzoyl-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
4-benzoyl-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 561.57 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67656847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).