(2S)-N-(2,4-dichlorophenyl)-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyrrolidine-2-carboxamide

C21H23Cl2N3O2 — CID 129419103

IUPAC(2S)-N-(2,4-dichlorophenyl)-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)CN1CCC[C@H]1C(=O)Nc1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C21H23Cl2N3O2/c1-14(15-6-3-2-4-7-15)24-20(27)13-26-11-5-8-19(26)21(28)25-18-10-9-16(22)12-17(18)23/h2-4,6-7,9-10,12,14,19H,5,8,11,13H2,1H3,(H,24,27)(H,25,28)/t14-,19-/m0/s1
InChIKeyYKNRTUVATAKKQZ-LIRRHRJNSA-N
MW420.34 g/mol
LogP4.27
Rot. Bonds6

About (2S)-N-(2,4-dichlorophenyl)-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyrrolidine-2-carboxamide

(2S)-N-(2,4-dichlorophenyl)-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyrrolidine-2-carboxamide (PubChem CID 129419103) has the molecular formula C21H23Cl2N3O2 and a molecular weight of 420.34 g/mol. Its IUPAC name is (2S)-N-(2,4-dichlorophenyl)-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2,4-dichlorophenyl)-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyrrolidine-2-carboxamide
PubChem CID129419103
Molecular FormulaC21H23Cl2N3O2
Molecular Weight420.34 g/mol
Exact Mass419.12
IUPAC Name(2S)-N-(2,4-dichlorophenyl)-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)CN1CCC[C@H]1C(=O)Nc1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C21H23Cl2N3O2/c1-14(15-6-3-2-4-7-15)24-20(27)13-26-11-5-8-19(26)21(28)25-18-10-9-16(22)12-17(18)23/h2-4,6-7,9-10,12,14,19H,5,8,11,13H2,1H3,(H,24,27)(H,25,28)/t14-,19-/m0/s1
InChIKeyYKNRTUVATAKKQZ-LIRRHRJNSA-N
XLogP4.27
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-dichlorophenyl)-1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 46406120
N-(2,4-dichlorophenyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrolidine-2-carboxamide
CID 42957890
(2R)-1-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]piperidine-2-carboxamide
CID 41075375
methyl 1-[2-[2-[(2,4-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate
CID 47027344
(2S)-N-(2,4-dichlorophenyl)-1-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 124738392
1-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-N-(2,5-dichlorophenyl)pyrrolidine-2-carboxamide
CID 46406317
1-[2-(2,5-dichloroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441795
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,4-dichlorophenyl)acetamide
CID 11931116
1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-N-methylpyrrolidine-2-carboxamide
CID 60570447
N-(2,4-dichlorophenyl)-2-[[2-oxo-2-(1-phenylethylamino)ethyl]-propylamino]acetamide
CID 55354113
2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 55682200
1-[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909597

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,4-dichlorophenyl)-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(2,4-dichlorophenyl)-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyrrolidine-2-carboxamide (CID 129419103) is (2S)-N-(2,4-dichlorophenyl)-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2,4-dichlorophenyl)-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2,4-dichlorophenyl)-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)CN1CCC[C@H]1C(=O)Nc1ccc(Cl)cc1Cl)c1ccccc1.
What is the InChIKey of (2S)-N-(2,4-dichlorophenyl)-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is YKNRTUVATAKKQZ-LIRRHRJNSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2/c1-14(15-6-3-2-4-7-15)24-20(27)13-26-11-5-8-19(26)21(28)25-18-10-9-16(22)12-17(18)23/h2-4,6-7,9-10,12,14,19H,5,8,11,13H2,1H3,(H,24,27)(H,25,28)/t14-,19-/m0/s1.
What are the key properties of (2S)-N-(2,4-dichlorophenyl)-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyrrolidine-2-carboxamide?
(2S)-N-(2,4-dichlorophenyl)-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 420.34 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,4-dichlorophenyl)-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 129419103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).