3-[4-(4-aminobenzoyl)phenoxy]-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-methylpropanamide

C23H25N5O4 — CID 144556805

IUPAC3-[4-(4-aminobenzoyl)phenoxy]-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCC(COc1ccc(C(=O)c2ccc(N)cc2)cc1)C(=O)NC(Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C23H25N5O4/c1-14(23(31)28-20(22(25)30)10-18-11-26-13-27-18)12-32-19-8-4-16(5-9-19)21(29)15-2-6-17(24)7-3-15/h2-9,11,13-14,20H,10,12,24H2,1H3,(H2,25,30)(H,26,27)(H,28,31)
InChIKeyADIHEFQEESULAN-UHFFFAOYSA-N
MW435.48 g/mol
LogP1.45
Rot. Bonds10

About 3-[4-(4-aminobenzoyl)phenoxy]-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-methylpropanamide

3-[4-(4-aminobenzoyl)phenoxy]-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 144556805) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-[4-(4-aminobenzoyl)phenoxy]-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name3-[4-(4-aminobenzoyl)phenoxy]-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-methylpropanamide
PubChem CID144556805
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name3-[4-(4-aminobenzoyl)phenoxy]-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCC(COc1ccc(C(=O)c2ccc(N)cc2)cc1)C(=O)NC(Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C23H25N5O4/c1-14(23(31)28-20(22(25)30)10-18-11-26-13-27-18)12-32-19-8-4-16(5-9-19)21(29)15-2-6-17(24)7-3-15/h2-9,11,13-14,20H,10,12,24H2,1H3,(H2,25,30)(H,26,27)(H,28,31)
InChIKeyADIHEFQEESULAN-UHFFFAOYSA-N
XLogP1.45
TPSA153.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide
CID 58213399
N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[4-(4-isocyanatobenzoyl)phenoxy]butanamide
CID 71536407
N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanamide
CID 71536403
(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanamide
CID 92523863
(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanamide
CID 15294285
(2R)-2-[(3-amino-2-methylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870459
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 70890007
(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870457
tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 18645442
2-amino-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 19882267
(2S)-2-hydrazinyl-3-(1H-imidazol-5-yl)propanamide
CID 18651854
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 73353617

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminobenzoyl)phenoxy]-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The IUPAC name of 3-[4-(4-aminobenzoyl)phenoxy]-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-methylpropanamide (CID 144556805) is 3-[4-(4-aminobenzoyl)phenoxy]-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for 3-[4-(4-aminobenzoyl)phenoxy]-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The canonical SMILES for 3-[4-(4-aminobenzoyl)phenoxy]-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-methylpropanamide is CC(COc1ccc(C(=O)c2ccc(N)cc2)cc1)C(=O)NC(Cc1cnc[nH]1)C(N)=O.
What is the InChIKey of 3-[4-(4-aminobenzoyl)phenoxy]-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The InChIKey is ADIHEFQEESULAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-14(23(31)28-20(22(25)30)10-18-11-26-13-27-18)12-32-19-8-4-16(5-9-19)21(29)15-2-6-17(24)7-3-15/h2-9,11,13-14,20H,10,12,24H2,1H3,(H2,25,30)(H,26,27)(H,28,31).
What are the key properties of 3-[4-(4-aminobenzoyl)phenoxy]-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
3-[4-(4-aminobenzoyl)phenoxy]-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 435.48 g/mol, XLogP of 1.45, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminobenzoyl)phenoxy]-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 144556805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).