4-[[4-[2-[6-[acetyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid

C30H34N4O4S — CID 67210284

About 4-[[4-[2-[6-[acetyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid

4-[[4-[2-[6-[acetyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid (PubChem CID 67210284) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is 4-[[4-[2-[6-[acetyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-[6-[acetyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
• PubChem CID: 67210284
• Molecular Formula: C30H34N4O4S
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.23
• IUPAC Name: 4-[[4-[2-[6-[acetyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
• SMILES: CC(=O)N(C)c1ccc(-c2ccccc2-c2csc(N(C(=O)C(CC(=O)O)CC3CCCC3)C3CC3)n2)cn1
• InChI: InChI=1S/C30H34N4O4S/c1-19(35)33(2)27-14-11-21(17-31-27)24-9-5-6-10-25(24)26-18-39-30(32-26)34(23-12-13-23)29(38)22(16-28(36)37)15-20-7-3-4-8-20/h5-6,9-11,14,17-18,20,22-23H,3-4,7-8,12-13,15-16H2,1-2H3,(H,36,37)
• InChIKey: PBXFLLNKYRLBAQ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 103.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[6-[acetyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?

The IUPAC name of 4-[[4-[2-[6-[acetyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid (CID 67210284) is 4-[[4-[2-[6-[acetyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid.

What is the SMILES notation for 4-[[4-[2-[6-[acetyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?

The canonical SMILES for 4-[[4-[2-[6-[acetyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid is CC(=O)N(C)c1ccc(-c2ccccc2-c2csc(N(C(=O)C(CC(=O)O)CC3CCCC3)C3CC3)n2)cn1.

What is the InChIKey of 4-[[4-[2-[6-[acetyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?

The InChIKey is PBXFLLNKYRLBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S/c1-19(35)33(2)27-14-11-21(17-31-27)24-9-5-6-10-25(24)26-18-39-30(32-26)34(23-12-13-23)29(38)22(16-28(36)37)15-20-7-3-4-8-20/h5-6,9-11,14,17-18,20,22-23H,3-4,7-8,12-13,15-16H2,1-2H3,(H,36,37).

What are the key properties of 4-[[4-[2-[6-[acetyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?

4-[[4-[2-[6-[acetyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid has a molecular weight of 546.69 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[6-[acetyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 67210284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).