(2R)-1-[4-[4-[(2,6-dimethylphenyl)carbamoylarsanyl]phenyl]benzoyl]pyrrolidine-2-carboxylic acid

C27H27AsN2O4 — CID 173160105

IUPAC(2R)-1-[4-[4-[(2,6-dimethylphenyl)carbamoylarsanyl]phenyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C)c1NC(=O)[AsH]c1ccc(-c2ccc(C(=O)N3CCC[C@@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C27H27AsN2O4/c1-17-5-3-6-18(2)24(17)29-27(34)28-22-14-12-20(13-15-22)19-8-10-21(11-9-19)25(31)30-16-4-7-23(30)26(32)33/h3,5-6,8-15,23,28H,4,7,16H2,1-2H3,(H,29,34)(H,32,33)/t23-/m1/s1
InChIKeyFZCWCMMNHSNUDI-HSZRJFAPSA-N
MW518.45 g/mol
LogP3.95
Rot. Bonds6

About (2R)-1-[4-[4-[(2,6-dimethylphenyl)carbamoylarsanyl]phenyl]benzoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[4-[4-[(2,6-dimethylphenyl)carbamoylarsanyl]phenyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 173160105) has the molecular formula C27H27AsN2O4 and a molecular weight of 518.45 g/mol. Its IUPAC name is (2R)-1-[4-[4-[(2,6-dimethylphenyl)carbamoylarsanyl]phenyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-[4-[(2,6-dimethylphenyl)carbamoylarsanyl]phenyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID173160105
Molecular FormulaC27H27AsN2O4
Molecular Weight518.45 g/mol
Exact Mass518.12
IUPAC Name(2R)-1-[4-[4-[(2,6-dimethylphenyl)carbamoylarsanyl]phenyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C)c1NC(=O)[AsH]c1ccc(-c2ccc(C(=O)N3CCC[C@@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C27H27AsN2O4/c1-17-5-3-6-18(2)24(17)29-27(34)28-22-14-12-20(13-15-22)19-8-10-21(11-9-19)25(31)30-16-4-7-23(30)26(32)33/h3,5-6,8-15,23,28H,4,7,16H2,1-2H3,(H,29,34)(H,32,33)/t23-/m1/s1
InChIKeyFZCWCMMNHSNUDI-HSZRJFAPSA-N
XLogP3.95
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.45
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-1-[4-[4-[(2,6-dimethylphenyl)carbamoylarsanyl]phenyl]benzoyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
1-[2-(2,6-dimethylanilino)acetyl]pyrrolidine-2-carboxylic acid
CID 119356104
(2S)-1-(4-methylbenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 92668343
(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 15320435
1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 16775996
1-(3-iodo-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 119357048
1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 61159154
(2R)-1-(4-pyrrol-1-ylbenzoyl)pyrrolidine-2-carboxylic acid
CID 51663819
[1-(4-methylbenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357637

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[4-[(2,6-dimethylphenyl)carbamoylarsanyl]phenyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[4-[4-[(2,6-dimethylphenyl)carbamoylarsanyl]phenyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 173160105) is (2R)-1-[4-[4-[(2,6-dimethylphenyl)carbamoylarsanyl]phenyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-[4-[(2,6-dimethylphenyl)carbamoylarsanyl]phenyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[4-[4-[(2,6-dimethylphenyl)carbamoylarsanyl]phenyl]benzoyl]pyrrolidine-2-carboxylic acid is Cc1cccc(C)c1NC(=O)[AsH]c1ccc(-c2ccc(C(=O)N3CCC[C@@H]3C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-1-[4-[4-[(2,6-dimethylphenyl)carbamoylarsanyl]phenyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FZCWCMMNHSNUDI-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H27AsN2O4/c1-17-5-3-6-18(2)24(17)29-27(34)28-22-14-12-20(13-15-22)19-8-10-21(11-9-19)25(31)30-16-4-7-23(30)26(32)33/h3,5-6,8-15,23,28H,4,7,16H2,1-2H3,(H,29,34)(H,32,33)/t23-/m1/s1.
What are the key properties of (2R)-1-[4-[4-[(2,6-dimethylphenyl)carbamoylarsanyl]phenyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[4-[4-[(2,6-dimethylphenyl)carbamoylarsanyl]phenyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 518.45 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[4-[(2,6-dimethylphenyl)carbamoylarsanyl]phenyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 173160105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).