(2S)-2-amino-4-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]pentanamide;hydrochloride

C18H28ClN3O2 — CID 119756026

IUPAC(2S)-2-amino-4-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]pentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)NC(C)c1cccc(N2CCCC2=O)c1.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-12(2)10-16(19)18(23)20-13(3)14-6-4-7-15(11-14)21-9-5-8-17(21)22;/h4,6-7,11-13,16H,5,8-10,19H2,1-3H3,(H,20,23);1H/t13?,16-;/m0./s1
InChIKeyFKQFRCKSXVRXRI-GPPWNDLUSA-N
MW353.89 g/mol
LogP2.79
Rot. Bonds6

About (2S)-2-amino-4-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]pentanamide;hydrochloride

(2S)-2-amino-4-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]pentanamide;hydrochloride (PubChem CID 119756026) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]pentanamide;hydrochloride
PubChem CID119756026
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC Name(2S)-2-amino-4-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]pentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)NC(C)c1cccc(N2CCCC2=O)c1.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-12(2)10-16(19)18(23)20-13(3)14-6-4-7-15(11-14)21-9-5-8-17(21)22;/h4,6-7,11-13,16H,5,8-10,19H2,1-3H3,(H,20,23);1H/t13?,16-;/m0./s1
InChIKeyFKQFRCKSXVRXRI-GPPWNDLUSA-N
XLogP2.79
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2-phenylacetamide
CID 119307558
2-methyl-3-(methylamino)-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]propanamide;hydrochloride
CID 119756000
3-amino-2-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-3-phenylpropanamide
CID 119755987
2-amino-2-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]propanamide;hydrochloride
CID 119307539
3-(2-aminophenyl)-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]propanamide
CID 120609962
1-amino-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119755966
2-(cyclopropylmethylamino)-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]acetamide
CID 119755997
(2S)-2-amino-N-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-3-phenylpropanamide;hydrochloride
CID 119307509
(2S)-2-amino-4-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pentanamide;hydrochloride
CID 119694543
(2S)-2-amino-4-methyl-N-(1-phenylethyl)pentanamide;hydrochloride
CID 119669721
1-[3-[(1S)-1-(cyclohexylmethylamino)ethyl]phenyl]pyrrolidin-2-one
CID 124692957
2-amino-N-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2-phenylacetamide
CID 119307520

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]pentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]pentanamide;hydrochloride (CID 119756026) is (2S)-2-amino-4-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]pentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]pentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]pentanamide;hydrochloride is CC(C)C[C@H](N)C(=O)NC(C)c1cccc(N2CCCC2=O)c1.Cl.
What is the InChIKey of (2S)-2-amino-4-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]pentanamide;hydrochloride?
The InChIKey is FKQFRCKSXVRXRI-GPPWNDLUSA-N. The full InChI is InChI=1S/C18H27N3O2.ClH/c1-12(2)10-16(19)18(23)20-13(3)14-6-4-7-15(11-14)21-9-5-8-17(21)22;/h4,6-7,11-13,16H,5,8-10,19H2,1-3H3,(H,20,23);1H/t13?,16-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]pentanamide;hydrochloride?
(2S)-2-amino-4-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]pentanamide;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]pentanamide;hydrochloride is sourced from PubChem (CID 119756026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).