(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)propanamide

C20H29N5O3 — CID 119729874

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)propanamide
SMILESCOCCN(CC(=O)N(C)C)C(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1
InChIInChI=1S/C20H29N5O3/c1-23(2)19(26)14-25(9-10-28-3)20(27)18(21)11-17-13-24(15-22-17)12-16-7-5-4-6-8-16/h4-8,13,15,18H,9-12,14,21H2,1-3H3/t18-/m0/s1
InChIKeyFSIOVNDODVIHMB-SFHVURJKSA-N
MW387.48 g/mol
LogP0.36
Rot. Bonds10

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)propanamide

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)propanamide (PubChem CID 119729874) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)propanamide
PubChem CID119729874
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)propanamide
SMILESCOCCN(CC(=O)N(C)C)C(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1
InChIInChI=1S/C20H29N5O3/c1-23(2)19(26)14-25(9-10-28-3)20(27)18(21)11-17-13-24(15-22-17)12-16-7-5-4-6-8-16/h4-8,13,15,18H,9-12,14,21H2,1-3H3/t18-/m0/s1
InChIKeyFSIOVNDODVIHMB-SFHVURJKSA-N
XLogP0.36
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-(benzylamino)-3-(1H-imidazol-4-yl)propanoate
CID 7017202
N-(Carboxymethyl)-N-(3-Phenylpropyl)glycyl-N-Methyl-L-Histidinamide
CID 54589400
Methyl N-(Carboxymethyl)-N-(3-Phenylpropyl)glycyl-L-Histidinate
CID 71297169
2-[[2-[[(2s)-3-(3h-Imidazol-4-Yl)-1-Methoxy-1-Oxo-Propan-2-Yl]amino]-2-Oxo-Ethyl]-(Phenylmethyl)amino]ethanoic Acid
CID 53378106
Methyl N-(Carboxymethyl)-N-(2-Phenylethyl)glycyl-L-Histidinate
CID 67422054
Ac-Leu-Leu-Leu-His-Arg-Val-Lys-NHBn(4-amidino)
CID 137647032
N-(3-imidazol-1-ylpropyl)-N'-(1-phenylethyl)oxamide
CID 2861400
4-{5-[(1-Benzyl-2-oxo-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9821510
(S)-4-((5-(((3-aminopropyl)(1-benzyl-2-oxopyrrolidin-3-yl)amino)methyl)-1H-imidazol-1-yl)methyl)benzonitrile
CID 9824630
4-{5-[(2-Oxo-1-phenyl-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9885760
4-{5-[((S)-1-Benzyl-2-oxo-azepan-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9887967
4-[[5-[[[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 9907452

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)propanamide (CID 119729874) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)propanamide is COCCN(CC(=O)N(C)C)C(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)propanamide?
The InChIKey is FSIOVNDODVIHMB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-23(2)19(26)14-25(9-10-28-3)20(27)18(21)11-17-13-24(15-22-17)12-16-7-5-4-6-8-16/h4-8,13,15,18H,9-12,14,21H2,1-3H3/t18-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)propanamide?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)propanamide has a molecular weight of 387.48 g/mol, XLogP of 0.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 119729874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).