2-[4-[[6-[1-(1-amino-1-oxopropan-2-yl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C31H31N5O3 — CID 23359451

IUPAC2-[4-[[6-[1-(1-amino-1-oxopropan-2-yl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(-c3cn(C(C)C(N)=O)cn3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H31N5O3/c1-4-7-28-34-29-19(2)14-23(26-17-35(18-33-26)20(3)30(32)37)15-27(29)36(28)16-21-10-12-22(13-11-21)24-8-5-6-9-25(24)31(38)39/h5-6,8-15,17-18,20H,4,7,16H2,1-3H3,(H2,32,37)(H,38,39)
InChIKeyURALPEZEBRBYLZ-UHFFFAOYSA-N
MW521.62 g/mol
LogP5.62
Rot. Bonds9

About 2-[4-[[6-[1-(1-amino-1-oxopropan-2-yl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[6-[1-(1-amino-1-oxopropan-2-yl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 23359451) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-[4-[[6-[1-(1-amino-1-oxopropan-2-yl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[6-[1-(1-amino-1-oxopropan-2-yl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID23359451
Molecular FormulaC31H31N5O3
Molecular Weight521.62 g/mol
Exact Mass521.24
IUPAC Name2-[4-[[6-[1-(1-amino-1-oxopropan-2-yl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(-c3cn(C(C)C(N)=O)cn3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H31N5O3/c1-4-7-28-34-29-19(2)14-23(26-17-35(18-33-26)20(3)30(32)37)15-27(29)36(28)16-21-10-12-22(13-11-21)24-8-5-6-9-25(24)31(38)39/h5-6,8-15,17-18,20H,4,7,16H2,1-3H3,(H2,32,37)(H,38,39)
InChIKeyURALPEZEBRBYLZ-UHFFFAOYSA-N
XLogP5.62
TPSA116.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[6-[1-(cyclobutylmethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54104120
2-[4-[[4-methyl-6-(5-methylimidazo[1,2-a]pyridin-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19964682
2-[4-[[6-(1,5-dimethyl-4-propan-2-ylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54204060
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443
acetic acid;2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;dihydrate
CID 67708428
2-[4-[[4-methyl-6-(1-methyl-4,5-diphenylimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 57281596
CID 174855480
CID 174855480
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;hydrobromide
CID 11956639
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;oxalic acid
CID 68847152
butyl 2-[4-[[6-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67713827
2-[4-[[4-methyl-6-(3-methylimidazo[4,5-b]pyridin-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 58153861
2-[4-[[4-methyl-6-(4-methyl-1H-benzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 66973733

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[1-(1-amino-1-oxopropan-2-yl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[6-[1-(1-amino-1-oxopropan-2-yl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 23359451) is 2-[4-[[6-[1-(1-amino-1-oxopropan-2-yl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[6-[1-(1-amino-1-oxopropan-2-yl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[6-[1-(1-amino-1-oxopropan-2-yl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(-c3cn(C(C)C(N)=O)cn3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[6-[1-(1-amino-1-oxopropan-2-yl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is URALPEZEBRBYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3/c1-4-7-28-34-29-19(2)14-23(26-17-35(18-33-26)20(3)30(32)37)15-27(29)36(28)16-21-10-12-22(13-11-21)24-8-5-6-9-25(24)31(38)39/h5-6,8-15,17-18,20H,4,7,16H2,1-3H3,(H2,32,37)(H,38,39).
What are the key properties of 2-[4-[[6-[1-(1-amino-1-oxopropan-2-yl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[6-[1-(1-amino-1-oxopropan-2-yl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 521.62 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[1-(1-amino-1-oxopropan-2-yl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 23359451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).