(2S)-1-[[2-(aminomethyl)-5-chlorophenyl]methyl]-N-(2-hydroxy-2,5-dimethylhex-3-ynoyl)pyrrolidine-2-carboxamide

C21H28ClN3O3 — CID 70072156

IUPAC(2S)-1-[[2-(aminomethyl)-5-chlorophenyl]methyl]-N-(2-hydroxy-2,5-dimethylhex-3-ynoyl)pyrrolidine-2-carboxamide
SMILESCC(C)C#CC(C)(O)C(=O)NC(=O)[C@@H]1CCCN1Cc1cc(Cl)ccc1CN
InChIInChI=1S/C21H28ClN3O3/c1-14(2)8-9-21(3,28)20(27)24-19(26)18-5-4-10-25(18)13-16-11-17(22)7-6-15(16)12-23/h6-7,11,14,18,28H,4-5,10,12-13,23H2,1-3H3,(H,24,26,27)/t18-,21?/m0/s1
InChIKeyAENPRQUVKHGLEE-YMXDCFFPSA-N
MW405.93 g/mol
LogP1.82
Rot. Bonds5

About (2S)-1-[[2-(aminomethyl)-5-chlorophenyl]methyl]-N-(2-hydroxy-2,5-dimethylhex-3-ynoyl)pyrrolidine-2-carboxamide

(2S)-1-[[2-(aminomethyl)-5-chlorophenyl]methyl]-N-(2-hydroxy-2,5-dimethylhex-3-ynoyl)pyrrolidine-2-carboxamide (PubChem CID 70072156) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is (2S)-1-[[2-(aminomethyl)-5-chlorophenyl]methyl]-N-(2-hydroxy-2,5-dimethylhex-3-ynoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[2-(aminomethyl)-5-chlorophenyl]methyl]-N-(2-hydroxy-2,5-dimethylhex-3-ynoyl)pyrrolidine-2-carboxamide
PubChem CID70072156
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name(2S)-1-[[2-(aminomethyl)-5-chlorophenyl]methyl]-N-(2-hydroxy-2,5-dimethylhex-3-ynoyl)pyrrolidine-2-carboxamide
SMILESCC(C)C#CC(C)(O)C(=O)NC(=O)[C@@H]1CCCN1Cc1cc(Cl)ccc1CN
InChIInChI=1S/C21H28ClN3O3/c1-14(2)8-9-21(3,28)20(27)24-19(26)18-5-4-10-25(18)13-16-11-17(22)7-6-15(16)12-23/h6-7,11,14,18,28H,4-5,10,12-13,23H2,1-3H3,(H,24,26,27)/t18-,21?/m0/s1
InChIKeyAENPRQUVKHGLEE-YMXDCFFPSA-N
XLogP1.82
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-N-[(2R)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 70070113
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 135385099
(2S)-N-[(2R)-2-amino-2-cyclohexylacetyl]-1-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide
CID 70071835
tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate
CID 70072034
1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 171323663
1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide
CID 103046598
tert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate
CID 115537654
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide
CID 10297623
(2S)-N-[1-[2-(aminomethyl)-5-chlorophenyl]ethyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 73335998
1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 175978099
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
CID 75010216
1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 114850863

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(aminomethyl)-5-chlorophenyl]methyl]-N-(2-hydroxy-2,5-dimethylhex-3-ynoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[[2-(aminomethyl)-5-chlorophenyl]methyl]-N-(2-hydroxy-2,5-dimethylhex-3-ynoyl)pyrrolidine-2-carboxamide (CID 70072156) is (2S)-1-[[2-(aminomethyl)-5-chlorophenyl]methyl]-N-(2-hydroxy-2,5-dimethylhex-3-ynoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[2-(aminomethyl)-5-chlorophenyl]methyl]-N-(2-hydroxy-2,5-dimethylhex-3-ynoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[2-(aminomethyl)-5-chlorophenyl]methyl]-N-(2-hydroxy-2,5-dimethylhex-3-ynoyl)pyrrolidine-2-carboxamide is CC(C)C#CC(C)(O)C(=O)NC(=O)[C@@H]1CCCN1Cc1cc(Cl)ccc1CN.
What is the InChIKey of (2S)-1-[[2-(aminomethyl)-5-chlorophenyl]methyl]-N-(2-hydroxy-2,5-dimethylhex-3-ynoyl)pyrrolidine-2-carboxamide?
The InChIKey is AENPRQUVKHGLEE-YMXDCFFPSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-14(2)8-9-21(3,28)20(27)24-19(26)18-5-4-10-25(18)13-16-11-17(22)7-6-15(16)12-23/h6-7,11,14,18,28H,4-5,10,12-13,23H2,1-3H3,(H,24,26,27)/t18-,21?/m0/s1.
What are the key properties of (2S)-1-[[2-(aminomethyl)-5-chlorophenyl]methyl]-N-(2-hydroxy-2,5-dimethylhex-3-ynoyl)pyrrolidine-2-carboxamide?
(2S)-1-[[2-(aminomethyl)-5-chlorophenyl]methyl]-N-(2-hydroxy-2,5-dimethylhex-3-ynoyl)pyrrolidine-2-carboxamide has a molecular weight of 405.93 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-(aminomethyl)-5-chlorophenyl]methyl]-N-(2-hydroxy-2,5-dimethylhex-3-ynoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 70072156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).