(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide

C22H26N4O2 — CID 119694927

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide
SMILESN[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)NCCCOc1ccccc1
InChIInChI=1S/C22H26N4O2/c23-21(22(27)24-12-7-13-28-20-10-5-2-6-11-20)14-19-16-26(17-25-19)15-18-8-3-1-4-9-18/h1-6,8-11,16-17,21H,7,12-15,23H2,(H,24,27)/t21-/m0/s1
InChIKeyXNVLJBAUQOZQSM-NRFANRHFSA-N
MW378.48 g/mol
LogP2.39
Rot. Bonds10

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide (PubChem CID 119694927) 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-phenoxypropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide
PubChem CID119694927
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide
SMILESN[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)NCCCOc1ccccc1
InChIInChI=1S/C22H26N4O2/c23-21(22(27)24-12-7-13-28-20-10-5-2-6-11-20)14-19-16-26(17-25-19)15-18-8-3-1-4-9-18/h1-6,8-11,16-17,21H,7,12-15,23H2,(H,24,27)/t21-/m0/s1
InChIKeyXNVLJBAUQOZQSM-NRFANRHFSA-N
XLogP2.39
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-cyclohexyloxypropyl)propanamide
CID 119693451
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-butoxyphenyl)propanamide
CID 119745766
(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-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 119691524
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide
CID 119672782
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 119718202
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 119836676
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride
CID 119689840
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-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride
CID 119794372

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide (CID 119694927) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide is N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)NCCCOc1ccccc1.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide?
The InChIKey is XNVLJBAUQOZQSM-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N4O2/c23-21(22(27)24-12-7-13-28-20-10-5-2-6-11-20)14-19-16-26(17-25-19)15-18-8-3-1-4-9-18/h1-6,8-11,16-17,21H,7,12-15,23H2,(H,24,27)/t21-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide has a molecular weight of 378.48 g/mol, XLogP of 2.39, 10 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-phenoxypropyl)propanamide is sourced from PubChem (CID 119694927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).