4-[[(2S)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanoyl]amino]benzamide

C22H27N3O4 — CID 11933896

IUPAC4-[[(2S)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanoyl]amino]benzamide
SMILESCOc1ccc(OC)c([C@H]2CCCN2[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C22H27N3O4/c1-14(22(27)24-16-8-6-15(7-9-16)21(23)26)25-12-4-5-19(25)18-13-17(28-2)10-11-20(18)29-3/h6-11,13-14,19H,4-5,12H2,1-3H3,(H2,23,26)(H,24,27)/t14-,19+/m0/s1
InChIKeyHEDUPMZXEPSGEP-IFXJQAMLSA-N
MW397.48 g/mol
LogP2.97
Rot. Bonds7

About 4-[[(2S)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanoyl]amino]benzamide

4-[[(2S)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanoyl]amino]benzamide (PubChem CID 11933896) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[[(2S)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2S)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanoyl]amino]benzamide
PubChem CID11933896
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name4-[[(2S)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanoyl]amino]benzamide
SMILESCOc1ccc(OC)c([C@H]2CCCN2[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C22H27N3O4/c1-14(22(27)24-16-8-6-15(7-9-16)21(23)26)25-12-4-5-19(25)18-13-17(28-2)10-11-20(18)29-3/h6-11,13-14,19H,4-5,12H2,1-3H3,(H2,23,26)(H,24,27)/t14-,19+/m0/s1
InChIKeyHEDUPMZXEPSGEP-IFXJQAMLSA-N
XLogP2.97
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanamide
CID 11933842
(2S)-N-(4-chlorophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propanamide
CID 11934289
(2R)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanamide
CID 11933934
2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-phenylphenyl)propanamide
CID 17441603
4-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenoxy]benzamide
CID 56545543
(2R)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propanamide
CID 11934327
(2S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propanamide
CID 11934325
(2R)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 11934315
(2R)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenylacetamide
CID 25384402
methyl N-[(2S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propanoyl]carbamate
CID 11934387
1-[(2S)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanoyl]imidazolidin-2-one
CID 11933997
4-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-N-methylbenzamide
CID 8833892

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanoyl]amino]benzamide?
The IUPAC name of 4-[[(2S)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanoyl]amino]benzamide (CID 11933896) is 4-[[(2S)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2S)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2S)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanoyl]amino]benzamide is COc1ccc(OC)c([C@H]2CCCN2[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)c1.
What is the InChIKey of 4-[[(2S)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanoyl]amino]benzamide?
The InChIKey is HEDUPMZXEPSGEP-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-14(22(27)24-16-8-6-15(7-9-16)21(23)26)25-12-4-5-19(25)18-13-17(28-2)10-11-20(18)29-3/h6-11,13-14,19H,4-5,12H2,1-3H3,(H2,23,26)(H,24,27)/t14-,19+/m0/s1.
What are the key properties of 4-[[(2S)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanoyl]amino]benzamide?
4-[[(2S)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanoyl]amino]benzamide has a molecular weight of 397.48 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanoyl]amino]benzamide is sourced from PubChem (CID 11933896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).