(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(2-hydroxyethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C21H32ClN3O3 — CID 118482814

IUPAC(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(2-hydroxyethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](CCO)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIInChI=1S/C21H32ClN3O3/c1-21(2,3)17(8-10-26)20(28)25-9-4-5-18(25)19(27)24-13-15-11-16(22)7-6-14(15)12-23/h6-7,11,17-18,26H,4-5,8-10,12-13,23H2,1-3H3,(H,24,27)/t17-,18-/m0/s1
InChIKeyPQMCUSDVFPDGMT-ROUUACIJSA-N
MW409.96 g/mol
LogP2.45
Rot. Bonds7

About (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(2-hydroxyethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(2-hydroxyethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 118482814) has the molecular formula C21H32ClN3O3 and a molecular weight of 409.96 g/mol. Its IUPAC name is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(2-hydroxyethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(2-hydroxyethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID118482814
Molecular FormulaC21H32ClN3O3
Molecular Weight409.96 g/mol
Exact Mass409.21
IUPAC Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(2-hydroxyethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](CCO)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIInChI=1S/C21H32ClN3O3/c1-21(2,3)17(8-10-26)20(28)25-9-4-5-18(25)19(27)24-13-15-11-16(22)7-6-14(15)12-23/h6-7,11,17-18,26H,4-5,8-10,12-13,23H2,1-3H3,(H,24,27)/t17-,18-/m0/s1
InChIKeyPQMCUSDVFPDGMT-ROUUACIJSA-N
XLogP2.45
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 52.45
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
(2~{s})-1-[(2~{r})-2-Azanyl-3-Cyclohexyl-Propanoyl]-~{n}-[[5-Chloranyl-2-(Hydroxymethyl)phenyl]methyl]pyrrolidine-2-Carboxamide
CID 129012067
N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide
CID 42615253
(S)-1-(2-Hydroxy-acetyl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 44393175
(S)-1-((R)-3-Cyclopropyl-2-hydroxy-3-methyl-butyryl)-azetidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 10340574
(S)-1-((R)-2-Hydroxy-3,3-dimethyl-butyryl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 11740591
(S)-1-((R)-2-Hydroxy-3,3-dimethyl-butyryl)-azetidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 12052450
(S)-1-((R)-2-Hydroxy-3-methyl-butyryl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 44393086
D-leucyl-N-(3-chlorobenzyl)-L-prolinamide
CID 25113127
(2S)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 45142001
(2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 45142004

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(2-hydroxyethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(2-hydroxyethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 118482814) is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(2-hydroxyethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(2-hydroxyethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(2-hydroxyethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CC(C)(C)[C@@H](CCO)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.
What is the InChIKey of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(2-hydroxyethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is PQMCUSDVFPDGMT-ROUUACIJSA-N. The full InChI is InChI=1S/C21H32ClN3O3/c1-21(2,3)17(8-10-26)20(28)25-9-4-5-18(25)19(27)24-13-15-11-16(22)7-6-14(15)12-23/h6-7,11,17-18,26H,4-5,8-10,12-13,23H2,1-3H3,(H,24,27)/t17-,18-/m0/s1.
What are the key properties of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(2-hydroxyethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(2-hydroxyethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 409.96 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-(2-hydroxyethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118482814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).