4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-(2-phenylethyl)benzamide;hydrochloride

C21H28ClN3O2 — CID 119749201

IUPAC4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-(2-phenylethyl)benzamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1.Cl
InChIInChI=1S/C21H27N3O2.ClH/c1-15(2)14-19(22)21(26)24-18-10-8-17(9-11-18)20(25)23-13-12-16-6-4-3-5-7-16;/h3-11,15,19H,12-14,22H2,1-2H3,(H,23,25)(H,24,26);1H/t19-;/m0./s1
InChIKeyXCBLWKYEWSXFRN-FYZYNONXSA-N
MW389.93 g/mol
LogP3.39
Rot. Bonds8

About 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-(2-phenylethyl)benzamide;hydrochloride

4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-(2-phenylethyl)benzamide;hydrochloride (PubChem CID 119749201) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-(2-phenylethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-(2-phenylethyl)benzamide;hydrochloride
PubChem CID119749201
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Name4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-(2-phenylethyl)benzamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1.Cl
InChIInChI=1S/C21H27N3O2.ClH/c1-15(2)14-19(22)21(26)24-18-10-8-17(9-11-18)20(25)23-13-12-16-6-4-3-5-7-16;/h3-11,15,19H,12-14,22H2,1-2H3,(H,23,25)(H,24,26);1H/t19-;/m0./s1
InChIKeyXCBLWKYEWSXFRN-FYZYNONXSA-N
XLogP3.39
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-aminopentanoylamino)-N-(2-phenylethyl)benzamide
CID 119303509
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-phenylbenzamide
CID 119756457
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-ethylbenzamide;hydrochloride
CID 119714147
(2S)-N-[2-(4-acetamidophenyl)ethyl]-2-amino-4-methylpentanamide
CID 119755566
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
(2S)-2-amino-4-methyl-N-(3-phenylpropyl)pentanamide
CID 22691113
(2S)-2-amino-N-(1-anilino-1-oxopropan-2-yl)-4-methylpentanamide;hydrochloride
CID 119785060
N-(2-phenylethyl)-4-(3-phenylpropanoylamino)benzamide
CID 1296529
4-[(2-amino-3-phenylpropanoyl)amino]-N-[2-(diethylamino)ethyl]benzamide
CID 119827831
4-[(2-amino-3-phenylpropanoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide;dihydrochloride
CID 119865080
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-cyclohexylbenzamide
CID 119747199
(2R)-2-amino-N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-4-methylpentanamide
CID 104902669

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-(2-phenylethyl)benzamide;hydrochloride?
The IUPAC name of 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-(2-phenylethyl)benzamide;hydrochloride (CID 119749201) is 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-(2-phenylethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-(2-phenylethyl)benzamide;hydrochloride?
The canonical SMILES for 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-(2-phenylethyl)benzamide;hydrochloride is CC(C)C[C@H](N)C(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1.Cl.
What is the InChIKey of 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-(2-phenylethyl)benzamide;hydrochloride?
The InChIKey is XCBLWKYEWSXFRN-FYZYNONXSA-N. The full InChI is InChI=1S/C21H27N3O2.ClH/c1-15(2)14-19(22)21(26)24-18-10-8-17(9-11-18)20(25)23-13-12-16-6-4-3-5-7-16;/h3-11,15,19H,12-14,22H2,1-2H3,(H,23,25)(H,24,26);1H/t19-;/m0./s1.
What are the key properties of 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-(2-phenylethyl)benzamide;hydrochloride?
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-(2-phenylethyl)benzamide;hydrochloride has a molecular weight of 389.93 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-(2-phenylethyl)benzamide;hydrochloride is sourced from PubChem (CID 119749201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).