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

C31H36N4O3S — CID 67252158

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

3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 67252158) has the molecular formula C31H36N4O3S and a molecular weight of 544.72 g/mol. Its IUPAC name is 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 67252158
• Molecular Formula: C31H36N4O3S
• Molecular Weight: 544.72 g/mol
• Exact Mass: 544.25
• IUPAC Name: 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• SMILES: O=C(O)CC(CC1CCCC1)C(=O)N(c1nc(-c2ccccc2-c2ccc(N3CCCC3)nc2)cs1)C1CC1
• InChI: InChI=1S/C31H36N4O3S/c36-29(37)18-23(17-21-7-1-2-8-21)30(38)35(24-12-13-24)31-33-27(20-39-31)26-10-4-3-9-25(26)22-11-14-28(32-19-22)34-15-5-6-16-34/h3-4,9-11,14,19-21,23-24H,1-2,5-8,12-13,15-18H2,(H,36,37)
• InChIKey: YGRUFDXSFKJXGW-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 86.63 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	544.72
LogP ≤ 5	6.64
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-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 67252158) is 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-pyrrolidin-1-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-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is O=C(O)CC(CC1CCCC1)C(=O)N(c1nc(-c2ccccc2-c2ccc(N3CCCC3)nc2)cs1)C1CC1.

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

The InChIKey is YGRUFDXSFKJXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3S/c36-29(37)18-23(17-21-7-1-2-8-21)30(38)35(24-12-13-24)31-33-27(20-39-31)26-10-4-3-9-25(26)22-11-14-28(32-19-22)34-15-5-6-16-34/h3-4,9-11,14,19-21,23-24H,1-2,5-8,12-13,15-18H2,(H,36,37).

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

3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 544.72 g/mol, XLogP of 6.64, 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-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67252158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).