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

C23H28N4O2 — CID 119714386

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[(4-propoxyphenyl)methyl]propanamide
SMILESCCCOc1ccc(CNC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)cc1
InChIInChI=1S/C23H28N4O2/c1-2-12-29-21-10-8-18(9-11-21)14-25-23(28)22(24)13-20-16-27(17-26-20)15-19-6-4-3-5-7-19/h3-11,16-17,22H,2,12-15,24H2,1H3,(H,25,28)/t22-/m0/s1
InChIKeyIIXINUZQSCINNV-QFIPXVFZSA-N
MW392.50 g/mol
LogP2.91
Rot. Bonds10

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

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[(4-propoxyphenyl)methyl]propanamide (PubChem CID 119714386) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[(4-propoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[(4-propoxyphenyl)methyl]propanamide
PubChem CID119714386
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[(4-propoxyphenyl)methyl]propanamide
SMILESCCCOc1ccc(CNC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)cc1
InChIInChI=1S/C23H28N4O2/c1-2-12-29-21-10-8-18(9-11-21)14-25-23(28)22(24)13-20-16-27(17-26-20)15-19-6-4-3-5-7-19/h3-11,16-17,22H,2,12-15,24H2,1H3,(H,25,28)/t22-/m0/s1
InChIKeyIIXINUZQSCINNV-QFIPXVFZSA-N
XLogP2.91
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide
CID 119694927
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 119718248
(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-(3-butoxyphenyl)propanamide
CID 119745766
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride
CID 119689840
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide
CID 119672782
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
(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-(4-methylphenyl)sulfanylethyl]propanamide
CID 119691524

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[(4-propoxyphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[(4-propoxyphenyl)methyl]propanamide (CID 119714386) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[(4-propoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[(4-propoxyphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[(4-propoxyphenyl)methyl]propanamide is CCCOc1ccc(CNC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)cc1.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[(4-propoxyphenyl)methyl]propanamide?
The InChIKey is IIXINUZQSCINNV-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-2-12-29-21-10-8-18(9-11-21)14-25-23(28)22(24)13-20-16-27(17-26-20)15-19-6-4-3-5-7-19/h3-11,16-17,22H,2,12-15,24H2,1H3,(H,25,28)/t22-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[(4-propoxyphenyl)methyl]propanamide?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[(4-propoxyphenyl)methyl]propanamide has a molecular weight of 392.50 g/mol, XLogP of 2.91, 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-[(4-propoxyphenyl)methyl]propanamide is sourced from PubChem (CID 119714386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).