3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-methylamino]-N,2-dimethylpropanamide

C19H27N5O2 — CID 119818696

IUPAC3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)C(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1
InChIInChI=1S/C19H27N5O2/c1-14(18(25)21-2)10-23(3)19(26)17(20)9-16-12-24(13-22-16)11-15-7-5-4-6-8-15/h4-8,12-14,17H,9-11,20H2,1-3H3,(H,21,25)/t14?,17-/m0/s1
InChIKeyJECNITIFDTXTFA-JRZJBTRGSA-N
MW357.46 g/mol
LogP0.64
Rot. Bonds8

About 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-methylamino]-N,2-dimethylpropanamide

3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-methylamino]-N,2-dimethylpropanamide (PubChem CID 119818696) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-methylamino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-methylamino]-N,2-dimethylpropanamide
PubChem CID119818696
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)C(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1
InChIInChI=1S/C19H27N5O2/c1-14(18(25)21-2)10-23(3)19(26)17(20)9-16-12-24(13-22-16)11-15-7-5-4-6-8-15/h4-8,12-14,17H,9-11,20H2,1-3H3,(H,21,25)/t14?,17-/m0/s1
InChIKeyJECNITIFDTXTFA-JRZJBTRGSA-N
XLogP0.64
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[(4-methylphenyl)methyl]propanamide;dihydrochloride
CID 119681900
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylpropanamide;dihydrochloride
CID 119739113
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3,5-dimethylphenyl)-N-methylpropanamide
CID 119943430
(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide
CID 11827812
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-(2-phenylethyl)propanamide
CID 119736341
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]propanamide;dihydrochloride
CID 119695642
2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid
CID 178096968
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N,N-bis(prop-2-enyl)propanamide
CID 120607749
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-(oxolan-3-ylmethyl)propanamide;dihydrochloride
CID 119814556
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide;trihydrochloride
CID 119828483
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide;dihydrochloride
CID 119726698
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide
CID 119703884

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-methylamino]-N,2-dimethylpropanamide?
The IUPAC name of 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-methylamino]-N,2-dimethylpropanamide (CID 119818696) is 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-methylamino]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-methylamino]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-methylamino]-N,2-dimethylpropanamide is CNC(=O)C(C)CN(C)C(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1.
What is the InChIKey of 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-methylamino]-N,2-dimethylpropanamide?
The InChIKey is JECNITIFDTXTFA-JRZJBTRGSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-14(18(25)21-2)10-23(3)19(26)17(20)9-16-12-24(13-22-16)11-15-7-5-4-6-8-15/h4-8,12-14,17H,9-11,20H2,1-3H3,(H,21,25)/t14?,17-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-methylamino]-N,2-dimethylpropanamide?
3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-methylamino]-N,2-dimethylpropanamide has a molecular weight of 357.46 g/mol, XLogP of 0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-methylamino]-N,2-dimethylpropanamide is sourced from PubChem (CID 119818696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).