1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]pyrrolidine-2-carboxylic acid

C24H27ClN4O5 — CID 91481913

IUPAC1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)Nc2ccc(N3CCCC3C(=O)O)cc2)N(C(=O)N(Cl)c2ccccc2)C1
InChIInChI=1S/C24H27ClN4O5/c1-34-19-14-21(28(15-19)24(33)29(25)18-6-3-2-4-7-18)22(30)26-16-9-11-17(12-10-16)27-13-5-8-20(27)23(31)32/h2-4,6-7,9-12,19-21H,5,8,13-15H2,1H3,(H,26,30)(H,31,32)
InChIKeyYAXCQFJTTOMYOA-UHFFFAOYSA-N
MW486.96 g/mol
LogP3.55
Rot. Bonds6

About 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]pyrrolidine-2-carboxylic acid

1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]pyrrolidine-2-carboxylic acid (PubChem CID 91481913) has the molecular formula C24H27ClN4O5 and a molecular weight of 486.96 g/mol. Its IUPAC name is 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]pyrrolidine-2-carboxylic acid
PubChem CID91481913
Molecular FormulaC24H27ClN4O5
Molecular Weight486.96 g/mol
Exact Mass486.17
IUPAC Name1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)Nc2ccc(N3CCCC3C(=O)O)cc2)N(C(=O)N(Cl)c2ccccc2)C1
InChIInChI=1S/C24H27ClN4O5/c1-34-19-14-21(28(15-19)24(33)29(25)18-6-3-2-4-7-18)22(30)26-16-9-11-17(12-10-16)27-13-5-8-20(27)23(31)32/h2-4,6-7,9-12,19-21H,5,8,13-15H2,1H3,(H,26,30)(H,31,32)
InChIKeyYAXCQFJTTOMYOA-UHFFFAOYSA-N
XLogP3.55
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-6-fluorobenzoate
CID 90957512
tert-butyl 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate
CID 90728808
(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(4-pyrazol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide
CID 58619630
(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-1-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 24856462
(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 90114938
[(3R,5S)-5-[[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]-1-(2-phenylacetyl)pyrrolidin-3-yl] acetate
CID 59266674
(2S)-2-(phenylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 69195937
(2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid
CID 131562941
(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 16722214
1-(2-methylpropanoyl)-N-(4-phenyldiazenylphenyl)pyrrolidine-2-carboxamide
CID 60527303
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[2-(ethylamino)pyrrolidine-1-carbonyl]phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 68807615
1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]pyrrolidine-2-carboxylic acid (CID 91481913) is 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]pyrrolidine-2-carboxylic acid is COC1CC(C(=O)Nc2ccc(N3CCCC3C(=O)O)cc2)N(C(=O)N(Cl)c2ccccc2)C1.
What is the InChIKey of 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YAXCQFJTTOMYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O5/c1-34-19-14-21(28(15-19)24(33)29(25)18-6-3-2-4-7-18)22(30)26-16-9-11-17(12-10-16)27-13-5-8-20(27)23(31)32/h2-4,6-7,9-12,19-21H,5,8,13-15H2,1H3,(H,26,30)(H,31,32).
What are the key properties of 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]pyrrolidine-2-carboxylic acid?
1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 486.96 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91481913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).