2-[benzyl-[[4-[4-[(4-heptan-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid

C33H37N3O3S — CID 11295879

About 2-[benzyl-[[4-[4-[(4-heptan-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid

2-[benzyl-[[4-[4-[(4-heptan-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid (PubChem CID 11295879) has the molecular formula C33H37N3O3S and a molecular weight of 555.74 g/mol. Its IUPAC name is 2-[benzyl-[[4-[4-[(4-heptan-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[benzyl-[[4-[4-[(4-heptan-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
• PubChem CID: 11295879
• Molecular Formula: C33H37N3O3S
• Molecular Weight: 555.74 g/mol
• Exact Mass: 555.26
• IUPAC Name: 2-[benzyl-[[4-[4-[(4-heptan-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
• SMILES: CCCC(CCC)c1ccc(NC(=O)c2ccc(-c3csc(CN(CC(=O)O)Cc4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C33H37N3O3S/c1-3-8-25(9-4-2)26-16-18-29(19-17-26)34-33(39)28-14-12-27(13-15-28)30-23-40-31(35-30)21-36(22-32(37)38)20-24-10-6-5-7-11-24/h5-7,10-19,23,25H,3-4,8-9,20-22H2,1-2H3,(H,34,39)(H,37,38)
• InChIKey: OYAXMDCETRFSFV-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.74
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[[4-[4-[(4-heptan-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid?

The IUPAC name of 2-[benzyl-[[4-[4-[(4-heptan-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid (CID 11295879) is 2-[benzyl-[[4-[4-[(4-heptan-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[benzyl-[[4-[4-[(4-heptan-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid?

The canonical SMILES for 2-[benzyl-[[4-[4-[(4-heptan-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid is CCCC(CCC)c1ccc(NC(=O)c2ccc(-c3csc(CN(CC(=O)O)Cc4ccccc4)n3)cc2)cc1.

What is the InChIKey of 2-[benzyl-[[4-[4-[(4-heptan-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid?

The InChIKey is OYAXMDCETRFSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O3S/c1-3-8-25(9-4-2)26-16-18-29(19-17-26)34-33(39)28-14-12-27(13-15-28)30-23-40-31(35-30)21-36(22-32(37)38)20-24-10-6-5-7-11-24/h5-7,10-19,23,25H,3-4,8-9,20-22H2,1-2H3,(H,34,39)(H,37,38).

What are the key properties of 2-[benzyl-[[4-[4-[(4-heptan-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid?

2-[benzyl-[[4-[4-[(4-heptan-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid has a molecular weight of 555.74 g/mol, XLogP of 7.83, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[[4-[4-[(4-heptan-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid is sourced from PubChem (CID 11295879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).