(2S)-N-[(2-chloro-4-cyanophenyl)methyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxamide

C24H26ClN3O5 — CID 11016174

IUPAC(2S)-N-[(2-chloro-4-cyanophenyl)methyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(OC)c([C@@H](CO)C(=O)N2CCC[C@H]2C(=O)NCc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C24H26ClN3O5/c1-32-17-7-8-22(33-2)18(11-17)19(14-29)24(31)28-9-3-4-21(28)23(30)27-13-16-6-5-15(12-26)10-20(16)25/h5-8,10-11,19,21,29H,3-4,9,13-14H2,1-2H3,(H,27,30)/t19-,21+/m1/s1
InChIKeyPUEHCADPMPDLKV-CTNGQTDRSA-N
MW471.94 g/mol
LogP2.61
Rot. Bonds8

About (2S)-N-[(2-chloro-4-cyanophenyl)methyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2-chloro-4-cyanophenyl)methyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxamide (PubChem CID 11016174) has the molecular formula C24H26ClN3O5 and a molecular weight of 471.94 g/mol. Its IUPAC name is (2S)-N-[(2-chloro-4-cyanophenyl)methyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2-chloro-4-cyanophenyl)methyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxamide
PubChem CID11016174
Molecular FormulaC24H26ClN3O5
Molecular Weight471.94 g/mol
Exact Mass471.16
IUPAC Name(2S)-N-[(2-chloro-4-cyanophenyl)methyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(OC)c([C@@H](CO)C(=O)N2CCC[C@H]2C(=O)NCc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C24H26ClN3O5/c1-32-17-7-8-22(33-2)18(11-17)19(14-29)24(31)28-9-3-4-21(28)23(30)27-13-16-6-5-15(12-26)10-20(16)25/h5-8,10-11,19,21,29H,3-4,9,13-14H2,1-2H3,(H,27,30)/t19-,21+/m1/s1
InChIKeyPUEHCADPMPDLKV-CTNGQTDRSA-N
XLogP2.61
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 11023738
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxamide
CID 66545740
(2S)-N-[(4-cyanophenyl)methyl]-1-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide
CID 141284747
N-[(2,4-dimethoxyphenyl)methyl]-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide
CID 59908493
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
4-[1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 51213170
N-[(2-chloro-4-methoxyphenyl)methyl]azetidine-3-carboxamide
CID 115158872
(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(4-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 10885184
N-[(2-chloro-4-cyanophenyl)methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 171622010
(2S)-N-(5-cyano-2-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 49182753
methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate
CID 102669654
N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 47161024

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-chloro-4-cyanophenyl)methyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2-chloro-4-cyanophenyl)methyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxamide (CID 11016174) is (2S)-N-[(2-chloro-4-cyanophenyl)methyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2-chloro-4-cyanophenyl)methyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2-chloro-4-cyanophenyl)methyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxamide is COc1ccc(OC)c([C@@H](CO)C(=O)N2CCC[C@H]2C(=O)NCc2ccc(C#N)cc2Cl)c1.
What is the InChIKey of (2S)-N-[(2-chloro-4-cyanophenyl)methyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is PUEHCADPMPDLKV-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H26ClN3O5/c1-32-17-7-8-22(33-2)18(11-17)19(14-29)24(31)28-9-3-4-21(28)23(30)27-13-16-6-5-15(12-26)10-20(16)25/h5-8,10-11,19,21,29H,3-4,9,13-14H2,1-2H3,(H,27,30)/t19-,21+/m1/s1.
What are the key properties of (2S)-N-[(2-chloro-4-cyanophenyl)methyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2-chloro-4-cyanophenyl)methyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 471.94 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-chloro-4-cyanophenyl)methyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11016174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).