2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-2,3-dihydrobenzimidazol-1-yl]acetic acid

C31H32N4O4 — CID 71247709

About 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-2,3-dihydrobenzimidazol-1-yl]acetic acid

2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-2,3-dihydrobenzimidazol-1-yl]acetic acid (PubChem CID 71247709) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-2,3-dihydrobenzimidazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-2,3-dihydrobenzimidazol-1-yl]acetic acid
• PubChem CID: 71247709
• Molecular Formula: C31H32N4O4
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.24
• IUPAC Name: 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-2,3-dihydrobenzimidazol-1-yl]acetic acid
• SMILES: Cc1ccc(C(NC(=O)Cc2ccc3c(c2)NC(c2c(C)noc2C)N3CC(=O)O)c2ccccc2)c(C)c1
• InChI: InChI=1S/C31H32N4O4/c1-18-10-12-24(19(2)14-18)30(23-8-6-5-7-9-23)33-27(36)16-22-11-13-26-25(15-22)32-31(35(26)17-28(37)38)29-20(3)34-39-21(29)4/h5-15,30-32H,16-17H2,1-4H3,(H,33,36)(H,37,38)
• InChIKey: KSOGSDKBHSVTKG-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 107.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-2,3-dihydrobenzimidazol-1-yl]acetic acid?

The IUPAC name of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-2,3-dihydrobenzimidazol-1-yl]acetic acid (CID 71247709) is 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-2,3-dihydrobenzimidazol-1-yl]acetic acid.

What is the SMILES notation for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-2,3-dihydrobenzimidazol-1-yl]acetic acid?

The canonical SMILES for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-2,3-dihydrobenzimidazol-1-yl]acetic acid is Cc1ccc(C(NC(=O)Cc2ccc3c(c2)NC(c2c(C)noc2C)N3CC(=O)O)c2ccccc2)c(C)c1.

What is the InChIKey of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-2,3-dihydrobenzimidazol-1-yl]acetic acid?

The InChIKey is KSOGSDKBHSVTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-18-10-12-24(19(2)14-18)30(23-8-6-5-7-9-23)33-27(36)16-22-11-13-26-25(15-22)32-31(35(26)17-28(37)38)29-20(3)34-39-21(29)4/h5-15,30-32H,16-17H2,1-4H3,(H,33,36)(H,37,38).

What are the key properties of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-2,3-dihydrobenzimidazol-1-yl]acetic acid?

2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-2,3-dihydrobenzimidazol-1-yl]acetic acid has a molecular weight of 524.62 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-2,3-dihydrobenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 71247709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).