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

C32H36N4O4S — CID 67210294

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

3-(cyclopentylmethyl)-4-[[4-[2-[6-[cyclopropanecarbonyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid (PubChem CID 67210294) has the molecular formula C32H36N4O4S and a molecular weight of 572.73 g/mol. Its IUPAC name is 3-(cyclopentylmethyl)-4-[[4-[2-[6-[cyclopropanecarbonyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-(cyclopentylmethyl)-4-[[4-[2-[6-[cyclopropanecarbonyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid
• PubChem CID: 67210294
• Molecular Formula: C32H36N4O4S
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.25
• IUPAC Name: 3-(cyclopentylmethyl)-4-[[4-[2-[6-[cyclopropanecarbonyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid
• SMILES: CN(C(=O)C1CC1)c1ccc(-c2ccccc2-c2csc(N(C(=O)C(CC(=O)O)CC3CCCC3)C3CC3)n2)cn1
• InChI: InChI=1S/C32H36N4O4S/c1-35(30(39)21-10-11-21)28-15-12-22(18-33-28)25-8-4-5-9-26(25)27-19-41-32(34-27)36(24-13-14-24)31(40)23(17-29(37)38)16-20-6-2-3-7-20/h4-5,8-9,12,15,18-21,23-24H,2-3,6-7,10-11,13-14,16-17H2,1H3,(H,37,38)
• InChIKey: WIVDJISNLIXJBA-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 103.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(cyclopentylmethyl)-4-[[4-[2-[6-[cyclopropanecarbonyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid (CID 67210294) is 3-(cyclopentylmethyl)-4-[[4-[2-[6-[cyclopropanecarbonyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid.

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

The canonical SMILES for 3-(cyclopentylmethyl)-4-[[4-[2-[6-[cyclopropanecarbonyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid is CN(C(=O)C1CC1)c1ccc(-c2ccccc2-c2csc(N(C(=O)C(CC(=O)O)CC3CCCC3)C3CC3)n2)cn1.

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

The InChIKey is WIVDJISNLIXJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4S/c1-35(30(39)21-10-11-21)28-15-12-22(18-33-28)25-8-4-5-9-26(25)27-19-41-32(34-27)36(24-13-14-24)31(40)23(17-29(37)38)16-20-6-2-3-7-20/h4-5,8-9,12,15,18-21,23-24H,2-3,6-7,10-11,13-14,16-17H2,1H3,(H,37,38).

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

3-(cyclopentylmethyl)-4-[[4-[2-[6-[cyclopropanecarbonyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid has a molecular weight of 572.73 g/mol, XLogP of 6.41, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopentylmethyl)-4-[[4-[2-[6-[cyclopropanecarbonyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67210294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).