1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide;hydrochloride

C20H32ClN3O2 — CID 119339036

IUPAC1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide;hydrochloride
SMILESCc1ccc(NC(=O)C2(CNC(=O)[C@@H](N)C(C)C)CCCC2)cc1C.Cl
InChIInChI=1S/C20H31N3O2.ClH/c1-13(2)17(21)18(24)22-12-20(9-5-6-10-20)19(25)23-16-8-7-14(3)15(4)11-16;/h7-8,11,13,17H,5-6,9-10,12,21H2,1-4H3,(H,22,24)(H,23,25);1H/t17-;/m0./s1
InChIKeyODRDWQKTRHUWTB-LMOVPXPDSA-N
MW381.95 g/mol
LogP3.32
Rot. Bonds6

About 1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide;hydrochloride

1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide;hydrochloride (PubChem CID 119339036) has the molecular formula C20H32ClN3O2 and a molecular weight of 381.95 g/mol. Its IUPAC name is 1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide;hydrochloride
PubChem CID119339036
Molecular FormulaC20H32ClN3O2
Molecular Weight381.95 g/mol
Exact Mass381.22
IUPAC Name1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide;hydrochloride
SMILESCc1ccc(NC(=O)C2(CNC(=O)[C@@H](N)C(C)C)CCCC2)cc1C.Cl
InChIInChI=1S/C20H31N3O2.ClH/c1-13(2)17(21)18(24)22-12-20(9-5-6-10-20)19(25)23-16-8-7-14(3)15(4)11-16;/h7-8,11,13,17H,5-6,9-10,12,21H2,1-4H3,(H,22,24)(H,23,25);1H/t17-;/m0./s1
InChIKeyODRDWQKTRHUWTB-LMOVPXPDSA-N
XLogP3.32
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.95
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide;hydrochloride with MolForge

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Related Compounds

1-[[(3-amino-2-methylbutanoyl)amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide
CID 120501902
1-[[(1-aminocyclopropanecarbonyl)amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide
CID 119810650
5-amino-N-[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methyl]-2-methylbenzamide
CID 120637216
1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433949
1-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436415
N-[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methyl]morpholine-2-carboxamide;hydrochloride
CID 119810681
N-[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methyl]piperidine-2-carboxamide
CID 119339009
N-(3,4-dimethylphenyl)-1-[[(2-methyl-3-pyridinyl)methylamino]methyl]cyclopentane-1-carboxamide
CID 166200582
1-N'-(3,4-dimethylphenyl)-1-N-(3-methylbutyl)cyclopropane-1,1-dicarboxamide
CID 108979647
1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115450630
3-[[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methylamino]methyl]benzoic acid
CID 122031736
1-(aminomethyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119697626

Frequently Asked Questions

What is the IUPAC name of 1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide;hydrochloride?
The IUPAC name of 1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide;hydrochloride (CID 119339036) is 1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide;hydrochloride.
What is the SMILES notation for 1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide;hydrochloride?
The canonical SMILES for 1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide;hydrochloride is Cc1ccc(NC(=O)C2(CNC(=O)[C@@H](N)C(C)C)CCCC2)cc1C.Cl.
What is the InChIKey of 1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide;hydrochloride?
The InChIKey is ODRDWQKTRHUWTB-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H31N3O2.ClH/c1-13(2)17(21)18(24)22-12-20(9-5-6-10-20)19(25)23-16-8-7-14(3)15(4)11-16;/h7-8,11,13,17H,5-6,9-10,12,21H2,1-4H3,(H,22,24)(H,23,25);1H/t17-;/m0./s1.
What are the key properties of 1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide;hydrochloride?
1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide;hydrochloride has a molecular weight of 381.95 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide;hydrochloride is sourced from PubChem (CID 119339036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).