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

C33H38N4O4S — CID 77241378

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

3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1-methyl-2-oxopiperidin-3-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 77241378) has the molecular formula C33H38N4O4S and a molecular weight of 586.76 g/mol. Its IUPAC name is 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1-methyl-2-oxopiperidin-3-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1-methyl-2-oxopiperidin-3-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 77241378
• Molecular Formula: C33H38N4O4S
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.26
• IUPAC Name: 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1-methyl-2-oxopiperidin-3-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• SMILES: CN1CCCC(c2ccc(-c3ccccc3-c3csc(N(C(=O)C(CC(=O)O)CC4CCCC4)C4CC4)n3)cn2)C1=O
• InChI: InChI=1S/C33H38N4O4S/c1-36-16-6-11-27(32(36)41)28-15-12-22(19-34-28)25-9-4-5-10-26(25)29-20-42-33(35-29)37(24-13-14-24)31(40)23(18-30(38)39)17-21-7-2-3-8-21/h4-5,9-10,12,15,19-21,23-24,27H,2-3,6-8,11,13-14,16-18H2,1H3,(H,38,39)
• InChIKey: UBCOQVZXOWYDIX-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 103.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1-methyl-2-oxopiperidin-3-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 77241378) is 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1-methyl-2-oxopiperidin-3-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1-methyl-2-oxopiperidin-3-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is CN1CCCC(c2ccc(-c3ccccc3-c3csc(N(C(=O)C(CC(=O)O)CC4CCCC4)C4CC4)n3)cn2)C1=O.

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

The InChIKey is UBCOQVZXOWYDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4S/c1-36-16-6-11-27(32(36)41)28-15-12-22(19-34-28)25-9-4-5-10-26(25)29-20-42-33(35-29)37(24-13-14-24)31(40)23(18-30(38)39)17-21-7-2-3-8-21/h4-5,9-10,12,15,19-21,23-24,27H,2-3,6-8,11,13-14,16-18H2,1H3,(H,38,39).

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

3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1-methyl-2-oxopiperidin-3-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 586.76 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1-methyl-2-oxopiperidin-3-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 77241378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).