(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C22H32ClN3O3 — CID 129012067

IUPAC(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CO
InChIInChI=1S/C22H32ClN3O3/c23-18-9-8-16(14-27)17(12-18)13-25-21(28)20-7-4-10-26(20)22(29)19(24)11-15-5-2-1-3-6-15/h8-9,12,15,19-20,27H,1-7,10-11,13-14,24H2,(H,25,28)/t19-,20+/m1/s1
InChIKeyDQPDUJDTFYTAKL-UXHICEINSA-N
MW421.97 g/mol
LogP2.74
Rot. Bonds7

About (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 129012067) has the molecular formula C22H32ClN3O3 and a molecular weight of 421.97 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID129012067
Molecular FormulaC22H32ClN3O3
Molecular Weight421.97 g/mol
Exact Mass421.21
IUPAC Name(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CO
InChIInChI=1S/C22H32ClN3O3/c23-18-9-8-16(14-27)17(12-18)13-25-21(28)20-7-4-10-26(20)22(29)19(24)11-15-5-2-1-3-6-15/h8-9,12,15,19-20,27H,1-7,10-11,13-14,24H2,(H,25,28)/t19-,20+/m1/s1
InChIKeyDQPDUJDTFYTAKL-UXHICEINSA-N
XLogP2.74
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2~{s})-~{n}-[[2-(Aminomethyl)-5-Chloranyl-Phenyl]methyl]-1-[(2~{r})-2-Azanyl-3-Cyclohexyl-Propanoyl]pyrrolidine-2-Carboxamide
CID 129012068
(S)-1-((R)-2-Cyclohexyl-2-hydroxy-acetyl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 44393000
(S)-1-(2-Hydroxy-2,2-diphenyl-acetyl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 44399434
(2~{S})-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]-1-[2-[(phenylmethyl)sulfonylamino]ethanoyl]pyrrolidine-2-carboxamide
CID 140430655
(S)-1-((R)-2-Hydroxy-2-phenyl-acetyl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 44393264
(S)-1-((S)-2-Hydroxy-2-phenyl-propionyl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 44393132
(S)-1-((S)-2-Hydroxy-2-phenyl-acetyl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 44393017
(S)-1-((R)-2-Hydroxy-2-phenyl-propionyl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 44393152
(S)-N-{2-(Aminomethyl)-5-chlorobenzyl}-1-{(R)-2-(2-hydroxyethyl)-3,3-dimethylbutanoyl}pyrrolidine-2-carboxamide
CID 118482814
(2S)-N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 76072553
1-Pyrrolidinepropanamide, alpha-(2-(4-chlorophenyl)-2-hydroxyethyl)-N-(phenylmethyl)-
CID 3079180
(2S)-N-[[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]pyrrolidine-2-carboxamide
CID 10139278

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 129012067) is (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide is N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CO.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is DQPDUJDTFYTAKL-UXHICEINSA-N. The full InChI is InChI=1S/C22H32ClN3O3/c23-18-9-8-16(14-27)17(12-18)13-25-21(28)20-7-4-10-26(20)22(29)19(24)11-15-5-2-1-3-6-15/h8-9,12,15,19-20,27H,1-7,10-11,13-14,24H2,(H,25,28)/t19-,20+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 421.97 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 129012067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).