4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride

C16H25ClN4O3 — CID 119713155

IUPAC4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCc1ccc(C(=O)NCC(N)=O)cc1.Cl
InChIInChI=1S/C16H24N4O3.ClH/c1-16(2,3)13(18)15(23)19-8-10-4-6-11(7-5-10)14(22)20-9-12(17)21;/h4-7,13H,8-9,18H2,1-3H3,(H2,17,21)(H,19,23)(H,20,22);1H/t13-;/m1./s1
InChIKeyIOHBZYOBWUUVOV-BTQNPOSSSA-N
MW356.85 g/mol
LogP0.31
Rot. Bonds6

About 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride

4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride (PubChem CID 119713155) has the molecular formula C16H25ClN4O3 and a molecular weight of 356.85 g/mol. Its IUPAC name is 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride
PubChem CID119713155
Molecular FormulaC16H25ClN4O3
Molecular Weight356.85 g/mol
Exact Mass356.16
IUPAC Name4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCc1ccc(C(=O)NCC(N)=O)cc1.Cl
InChIInChI=1S/C16H24N4O3.ClH/c1-16(2,3)13(18)15(23)19-8-10-4-6-11(7-5-10)14(22)20-9-12(17)21;/h4-7,13H,8-9,18H2,1-3H3,(H2,17,21)(H,19,23)(H,20,22);1H/t13-;/m1./s1
InChIKeyIOHBZYOBWUUVOV-BTQNPOSSSA-N
XLogP0.31
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride with MolForge

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Related Compounds

4-[[(2-amino-3-methylpentanoyl)amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride
CID 119713159
methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate
CID 61274721
4-[[(2-amino-3-methylpentanoyl)amino]methyl]-N-(2-amino-2-oxoethyl)benzamide
CID 119713160
4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride
CID 119864759
4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
CID 119881981
(2R)-2-amino-N-[(4-bromophenyl)methyl]-3,3-dimethylbutanamide
CID 103928385
methyl N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]carbamate
CID 110474058
(2S)-2-amino-3,3-dimethyl-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide;hydrochloride
CID 119778410
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride
CID 119714323
(2S)-2-amino-3,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide
CID 61148496
(2S)-2-amino-3,3-dimethyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 61148344
N-(2-amino-2-oxoethyl)-4-ethylbenzamide
CID 60668438

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride?
The IUPAC name of 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride (CID 119713155) is 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride?
The canonical SMILES for 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride is CC(C)(C)[C@H](N)C(=O)NCc1ccc(C(=O)NCC(N)=O)cc1.Cl.
What is the InChIKey of 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride?
The InChIKey is IOHBZYOBWUUVOV-BTQNPOSSSA-N. The full InChI is InChI=1S/C16H24N4O3.ClH/c1-16(2,3)13(18)15(23)19-8-10-4-6-11(7-5-10)14(22)20-9-12(17)21;/h4-7,13H,8-9,18H2,1-3H3,(H2,17,21)(H,19,23)(H,20,22);1H/t13-;/m1./s1.
What are the key properties of 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride?
4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride has a molecular weight of 356.85 g/mol, XLogP of 0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride is sourced from PubChem (CID 119713155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).