4-(3H-benzimidazol-5-yl)-3-methyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide

C32H29N3O4 — CID 91006864

IUPAC4-(3H-benzimidazol-5-yl)-3-methyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide
SMILESCC(C(=O)c1ccc2nc[nH]c2c1)C(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H29N3O4/c1-22(31(36)24-12-17-29-30(18-24)34-21-33-29)28(20-38-19-23-8-4-2-5-9-23)32(37)35-25-13-15-27(16-14-25)39-26-10-6-3-7-11-26/h2-18,21-22,28H,19-20H2,1H3,(H,33,34)(H,35,37)
InChIKeyRGDOHBXPNSCYLI-UHFFFAOYSA-N
MW519.60 g/mol
LogP6.65
Rot. Bonds11

About 4-(3H-benzimidazol-5-yl)-3-methyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide

4-(3H-benzimidazol-5-yl)-3-methyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide (PubChem CID 91006864) has the molecular formula C32H29N3O4 and a molecular weight of 519.60 g/mol. Its IUPAC name is 4-(3H-benzimidazol-5-yl)-3-methyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide.

Molecular Properties

Compound Name4-(3H-benzimidazol-5-yl)-3-methyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide
PubChem CID91006864
Molecular FormulaC32H29N3O4
Molecular Weight519.60 g/mol
Exact Mass519.22
IUPAC Name4-(3H-benzimidazol-5-yl)-3-methyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide
SMILESCC(C(=O)c1ccc2nc[nH]c2c1)C(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H29N3O4/c1-22(31(36)24-12-17-29-30(18-24)34-21-33-29)28(20-38-19-23-8-4-2-5-9-23)32(37)35-25-13-15-27(16-14-25)39-26-10-6-3-7-11-26/h2-18,21-22,28H,19-20H2,1H3,(H,33,34)(H,35,37)
InChIKeyRGDOHBXPNSCYLI-UHFFFAOYSA-N
XLogP6.65
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]pentanamide
CID 70641288
N-methyl-N-[2-oxo-2-[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl]benzamide
CID 45377161
N'-[2-(4-benzoylphenoxy)propanoyl]-3H-benzimidazole-5-carbohydrazide
CID 42910006
methyl 4-[[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]methyl]benzoate
CID 90783614
2-[[2-(2-hydroxyphenoxy)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 70641256
(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[(2-pyridin-3-ylacetyl)amino]propanamide
CID 67010683
(2S)-2-amino-N-[4-(4-methylphenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67010016
2-[(2-chloroacetyl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67010267
[2-oxo-2-[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl] acetate
CID 70641269
(3S)-3-hydroxy-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-3-phenylpropanamide
CID 90323705
(2S)-2-[[2-(1H-indol-4-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 67009152
(2S)-2-amino-N-[4-(4-chlorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009405

Frequently Asked Questions

What is the IUPAC name of 4-(3H-benzimidazol-5-yl)-3-methyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide?
The IUPAC name of 4-(3H-benzimidazol-5-yl)-3-methyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide (CID 91006864) is 4-(3H-benzimidazol-5-yl)-3-methyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide.
What is the SMILES notation for 4-(3H-benzimidazol-5-yl)-3-methyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide?
The canonical SMILES for 4-(3H-benzimidazol-5-yl)-3-methyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide is CC(C(=O)c1ccc2nc[nH]c2c1)C(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-(3H-benzimidazol-5-yl)-3-methyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide?
The InChIKey is RGDOHBXPNSCYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O4/c1-22(31(36)24-12-17-29-30(18-24)34-21-33-29)28(20-38-19-23-8-4-2-5-9-23)32(37)35-25-13-15-27(16-14-25)39-26-10-6-3-7-11-26/h2-18,21-22,28H,19-20H2,1H3,(H,33,34)(H,35,37).
What are the key properties of 4-(3H-benzimidazol-5-yl)-3-methyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide?
4-(3H-benzimidazol-5-yl)-3-methyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide has a molecular weight of 519.60 g/mol, XLogP of 6.65, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-benzimidazol-5-yl)-3-methyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide is sourced from PubChem (CID 91006864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).