2-[4-[[2-butyl-6-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoic acid

C28H37N3O4 — CID 54024730

IUPAC2-[4-[[2-butyl-6-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoic acid
SMILESCCCCc1nc2ccc(NCC(=O)CC)cc2n1Cc1ccc(OC(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C28H37N3O4/c1-5-7-8-27-30-24-14-11-21(29-17-22(32)6-2)16-25(24)31(27)18-20-9-12-23(13-10-20)35-26(28(33)34)15-19(3)4/h9-14,16,19,26,29H,5-8,15,17-18H2,1-4H3,(H,33,34)
InChIKeyLBJHULGKNYUKEV-UHFFFAOYSA-N
MW479.62 g/mol
LogP5.70
Rot. Bonds14

About 2-[4-[[2-butyl-6-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoic acid

2-[4-[[2-butyl-6-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoic acid (PubChem CID 54024730) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 2-[4-[[2-butyl-6-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-6-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoic acid
PubChem CID54024730
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name2-[4-[[2-butyl-6-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoic acid
SMILESCCCCc1nc2ccc(NCC(=O)CC)cc2n1Cc1ccc(OC(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C28H37N3O4/c1-5-7-8-27-30-24-14-11-21(29-17-22(32)6-2)16-25(24)31(27)18-20-9-12-23(13-10-20)35-26(28(33)34)15-19(3)4/h9-14,16,19,26,29H,5-8,15,17-18H2,1-4H3,(H,33,34)
InChIKeyLBJHULGKNYUKEV-UHFFFAOYSA-N
XLogP5.70
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-butyl-6-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoic acid with MolForge

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Related Compounds

methyl 2-[4-[[2-butyl-5-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoate
CID 54225517
ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
CID 22407466
methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
CID 54146993
2-butyl-3-[[4-(2-methylphenyl)phenyl]methyl]-N-(2-phenylethyl)benzimidazol-5-amine
CID 70368542
[2-[4-[[2-butyl-6-[[2-(butylamino)-2-oxoethyl]amino]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(benzenesulfonyl)carbamate
CID 67756950
methyl 4-[(2-butyl-6-fluorobenzimidazol-1-yl)methyl]benzoate
CID 15129916
tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572396
2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 21479243
5-[[6-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid
CID 67864890
methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate
CID 15291262
1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea
CID 141066782
2-[4-[(2-butyl-6-phenylmethoxybenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 57265953

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-6-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoic acid?
The IUPAC name of 2-[4-[[2-butyl-6-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoic acid (CID 54024730) is 2-[4-[[2-butyl-6-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-6-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoic acid?
The canonical SMILES for 2-[4-[[2-butyl-6-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoic acid is CCCCc1nc2ccc(NCC(=O)CC)cc2n1Cc1ccc(OC(CC(C)C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-6-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoic acid?
The InChIKey is LBJHULGKNYUKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-5-7-8-27-30-24-14-11-21(29-17-22(32)6-2)16-25(24)31(27)18-20-9-12-23(13-10-20)35-26(28(33)34)15-19(3)4/h9-14,16,19,26,29H,5-8,15,17-18H2,1-4H3,(H,33,34).
What are the key properties of 2-[4-[[2-butyl-6-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoic acid?
2-[4-[[2-butyl-6-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoic acid has a molecular weight of 479.62 g/mol, XLogP of 5.70, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-6-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoic acid is sourced from PubChem (CID 54024730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).