(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[3-(methoxymethyl)phenyl]methyl]propanamide

C22H26N4O2 — CID 119718248

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
SMILESCOCc1cccc(CNC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)c1
InChIInChI=1S/C22H26N4O2/c1-28-15-19-9-5-8-18(10-19)12-24-22(27)21(23)11-20-14-26(16-25-20)13-17-6-3-2-4-7-17/h2-10,14,16,21H,11-13,15,23H2,1H3,(H,24,27)/t21-/m0/s1
InChIKeyCRQDHRPPKJWICG-NRFANRHFSA-N
MW378.48 g/mol
LogP2.26
Rot. Bonds9

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[3-(methoxymethyl)phenyl]methyl]propanamide

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[3-(methoxymethyl)phenyl]methyl]propanamide (PubChem CID 119718248) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[3-(methoxymethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
PubChem CID119718248
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
SMILESCOCc1cccc(CNC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)c1
InChIInChI=1S/C22H26N4O2/c1-28-15-19-9-5-8-18(10-19)12-24-22(27)21(23)11-20-14-26(16-25-20)13-17-6-3-2-4-7-17/h2-10,14,16,21H,11-13,15,23H2,1H3,(H,24,27)/t21-/m0/s1
InChIKeyCRQDHRPPKJWICG-NRFANRHFSA-N
XLogP2.26
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 119718202
(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-[(4-propoxyphenyl)methyl]propanamide
CID 119714386
methyl 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2,2-dimethylpropanoate
CID 119789404
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide
CID 119694927
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(propan-2-yloxymethyl)phenyl]propanamide
CID 119753971
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide
CID 119672782
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride
CID 119794372
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide
CID 119703884
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[1-(2-methoxyethyl)cyclopentyl]methyl]propanamide;dihydrochloride
CID 119812144
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-4,4-dimethylpentyl)propanamide;dihydrochloride
CID 119793086
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 119836676

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[3-(methoxymethyl)phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[3-(methoxymethyl)phenyl]methyl]propanamide (CID 119718248) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[3-(methoxymethyl)phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[3-(methoxymethyl)phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[3-(methoxymethyl)phenyl]methyl]propanamide is COCc1cccc(CNC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)c1.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[3-(methoxymethyl)phenyl]methyl]propanamide?
The InChIKey is CRQDHRPPKJWICG-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-28-15-19-9-5-8-18(10-19)12-24-22(27)21(23)11-20-14-26(16-25-20)13-17-6-3-2-4-7-17/h2-10,14,16,21H,11-13,15,23H2,1H3,(H,24,27)/t21-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[3-(methoxymethyl)phenyl]methyl]propanamide?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[3-(methoxymethyl)phenyl]methyl]propanamide has a molecular weight of 378.48 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[3-(methoxymethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 119718248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).