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

C20H30ClN3O3 — CID 73335998

IUPAC(2S)-N-[1-[2-(aminomethyl)-5-chlorophenyl]ethyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](O)C(C)(C)C)c1cc(Cl)ccc1CN
InChIInChI=1S/C20H30ClN3O3/c1-12(15-10-14(21)8-7-13(15)11-22)23-18(26)16-6-5-9-24(16)19(27)17(25)20(2,3)4/h7-8,10,12,16-17,25H,5-6,9,11,22H2,1-4H3,(H,23,26)/t12?,16-,17-/m0/s1
InChIKeyMYRGNJOKXUUDJT-XZNKJRRYSA-N
MW395.93 g/mol
LogP2.37
Rot. Bonds5

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

(2S)-N-[1-[2-(aminomethyl)-5-chlorophenyl]ethyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 73335998) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is (2S)-N-[1-[2-(aminomethyl)-5-chlorophenyl]ethyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-[2-(aminomethyl)-5-chlorophenyl]ethyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID73335998
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Name(2S)-N-[1-[2-(aminomethyl)-5-chlorophenyl]ethyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](O)C(C)(C)C)c1cc(Cl)ccc1CN
InChIInChI=1S/C20H30ClN3O3/c1-12(15-10-14(21)8-7-13(15)11-22)23-18(26)16-6-5-9-24(16)19(27)17(25)20(2,3)4/h7-8,10,12,16-17,25H,5-6,9,11,22H2,1-4H3,(H,23,26)/t12?,16-,17-/m0/s1
InChIKeyMYRGNJOKXUUDJT-XZNKJRRYSA-N
XLogP2.37
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 135385099
N-[1-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)azetidine-2-carboxamide
CID 123409227
9H-fluoren-9-ylmethyl 2-[1-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 144574172
(3R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-1,1-dioxo-1,4-thiazinane-3-carboxamide
CID 71748113
N-[(2S)-1-aminopropan-2-yl]-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 120507098
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxyacetyl]pyrrolidine-2-carboxamide
CID 10137890
(2S)-2-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide
CID 96567894
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10136556
N-[1-(2-bromophenyl)ethyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 55875729
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
CID 75010216
tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 51968674
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide
CID 10297623

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[2-(aminomethyl)-5-chlorophenyl]ethyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[1-[2-(aminomethyl)-5-chlorophenyl]ethyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 73335998) is (2S)-N-[1-[2-(aminomethyl)-5-chlorophenyl]ethyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-[2-(aminomethyl)-5-chlorophenyl]ethyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[1-[2-(aminomethyl)-5-chlorophenyl]ethyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](O)C(C)(C)C)c1cc(Cl)ccc1CN.
What is the InChIKey of (2S)-N-[1-[2-(aminomethyl)-5-chlorophenyl]ethyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is MYRGNJOKXUUDJT-XZNKJRRYSA-N. The full InChI is InChI=1S/C20H30ClN3O3/c1-12(15-10-14(21)8-7-13(15)11-22)23-18(26)16-6-5-9-24(16)19(27)17(25)20(2,3)4/h7-8,10,12,16-17,25H,5-6,9,11,22H2,1-4H3,(H,23,26)/t12?,16-,17-/m0/s1.
What are the key properties of (2S)-N-[1-[2-(aminomethyl)-5-chlorophenyl]ethyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[1-[2-(aminomethyl)-5-chlorophenyl]ethyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 395.93 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[2-(aminomethyl)-5-chlorophenyl]ethyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73335998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).