1-(2-carbamimidoyl-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid

C25H22ClN3O3 — CID 141378936

IUPAC1-(2-carbamimidoyl-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(-c2ccccc2)c1C(=O)N1C(C(=O)O)CCC1c1ccccc1Cl
InChIInChI=1S/C25H22ClN3O3/c26-19-12-5-4-9-17(19)20-13-14-21(25(31)32)29(20)24(30)22-16(15-7-2-1-3-8-15)10-6-11-18(22)23(27)28/h1-12,20-21H,13-14H2,(H3,27,28)(H,31,32)
InChIKeyAFVBAAHPYZRILJ-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.72
Rot. Bonds5

About 1-(2-carbamimidoyl-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid

1-(2-carbamimidoyl-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 141378936) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is 1-(2-carbamimidoyl-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-carbamimidoyl-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID141378936
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Name1-(2-carbamimidoyl-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(-c2ccccc2)c1C(=O)N1C(C(=O)O)CCC1c1ccccc1Cl
InChIInChI=1S/C25H22ClN3O3/c26-19-12-5-4-9-17(19)20-13-14-21(25(31)32)29(20)24(30)22-16(15-7-2-1-3-8-15)10-6-11-18(22)23(27)28/h1-12,20-21H,13-14H2,(H3,27,28)(H,31,32)
InChIKeyAFVBAAHPYZRILJ-UHFFFAOYSA-N
XLogP4.72
TPSA107.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(2-chlorophenyl)-1-(2-hydroxy-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid
CID 141379002
5-(2-chlorophenyl)-1-(2-fluoro-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid
CID 141379021
(2S,5R)-1-[4-(3-carbamimidoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
CID 67260681
5-(2-chlorophenyl)-1-(2-phenoxy-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid
CID 141378993
5-(2-chlorophenyl)-1-(2,3-dimethoxy-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid
CID 141378933
1-(2-chloro-4-cyano-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
CID 141378910
(2S,5R)-5-(2-chlorophenyl)-1-(2-chloro-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid
CID 123852031
1-(5-tert-butyl-2-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
CID 141378961
1-[4-(3-carbamoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
CID 77255537
5-(2-chlorophenyl)-1-(2-phenyl-5-propylbenzoyl)pyrrolidine-2-carboxylic acid
CID 141378942
(2S,5R)-5-(2-chlorophenyl)-1-[4-(2,4-dichlorophenyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 71225806
(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methylphenyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 67257137

Frequently Asked Questions

What is the IUPAC name of 1-(2-carbamimidoyl-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-carbamimidoyl-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid (CID 141378936) is 1-(2-carbamimidoyl-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-carbamimidoyl-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-carbamimidoyl-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid is [H]/N=C(\N)c1cccc(-c2ccccc2)c1C(=O)N1C(C(=O)O)CCC1c1ccccc1Cl.
What is the InChIKey of 1-(2-carbamimidoyl-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is AFVBAAHPYZRILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c26-19-12-5-4-9-17(19)20-13-14-21(25(31)32)29(20)24(30)22-16(15-7-2-1-3-8-15)10-6-11-18(22)23(27)28/h1-12,20-21H,13-14H2,(H3,27,28)(H,31,32).
What are the key properties of 1-(2-carbamimidoyl-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?
1-(2-carbamimidoyl-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 447.92 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carbamimidoyl-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 141378936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).