3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[5-(2-methoxyethoxy)pyrazin-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

C29H34N4O5S — CID 54762024

About 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[5-(2-methoxyethoxy)pyrazin-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[5-(2-methoxyethoxy)pyrazin-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 54762024) has the molecular formula C29H34N4O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[5-(2-methoxyethoxy)pyrazin-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[5-(2-methoxyethoxy)pyrazin-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 54762024
• Molecular Formula: C29H34N4O5S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.22
• IUPAC Name: 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[5-(2-methoxyethoxy)pyrazin-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• SMILES: COCCOc1cnc(-c2ccccc2-c2csc(N(C(=O)C(CC(=O)O)CC3CCCC3)C3CC3)n2)cn1
• InChI: InChI=1S/C29H34N4O5S/c1-37-12-13-38-26-17-30-24(16-31-26)22-8-4-5-9-23(22)25-18-39-29(32-25)33(21-10-11-21)28(36)20(15-27(34)35)14-19-6-2-3-7-19/h4-5,8-9,16-21H,2-3,6-7,10-15H2,1H3,(H,34,35)
• InChIKey: UFCKVSHIKXZQQZ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 114.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[5-(2-methoxyethoxy)pyrazin-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[5-(2-methoxyethoxy)pyrazin-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 54762024) is 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[5-(2-methoxyethoxy)pyrazin-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[5-(2-methoxyethoxy)pyrazin-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[5-(2-methoxyethoxy)pyrazin-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is COCCOc1cnc(-c2ccccc2-c2csc(N(C(=O)C(CC(=O)O)CC3CCCC3)C3CC3)n2)cn1.

What is the InChIKey of 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[5-(2-methoxyethoxy)pyrazin-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is UFCKVSHIKXZQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5S/c1-37-12-13-38-26-17-30-24(16-31-26)22-8-4-5-9-23(22)25-18-39-29(32-25)33(21-10-11-21)28(36)20(15-27(34)35)14-19-6-2-3-7-19/h4-5,8-9,16-21H,2-3,6-7,10-15H2,1H3,(H,34,35).

What are the key properties of 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[5-(2-methoxyethoxy)pyrazin-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[5-(2-methoxyethoxy)pyrazin-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 550.68 g/mol, XLogP of 5.46, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[5-(2-methoxyethoxy)pyrazin-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54762024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).