4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

C31H34N4O5S — CID 67391864

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

4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (PubChem CID 67391864) has the molecular formula C31H34N4O5S and a molecular weight of 574.70 g/mol. Its IUPAC name is 4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
• PubChem CID: 67391864
• Molecular Formula: C31H34N4O5S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.22
• IUPAC Name: 4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
• SMILES: O=C(O)CC(CC1CCOCC1)C(=O)N(c1nc(-c2ccccc2-c2ccc(N3CCCC3=O)nc2)cs1)C1CC1
• InChI: InChI=1S/C31H34N4O5S/c36-28-6-3-13-34(28)27-10-7-21(18-32-27)24-4-1-2-5-25(24)26-19-41-31(33-26)35(23-8-9-23)30(39)22(17-29(37)38)16-20-11-14-40-15-12-20/h1-2,4-5,7,10,18-20,22-23H,3,6,8-9,11-17H2,(H,37,38)
• InChIKey: FNZSHWPGVIYUFB-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 112.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (CID 67391864) is 4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.

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

The canonical SMILES for 4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is O=C(O)CC(CC1CCOCC1)C(=O)N(c1nc(-c2ccccc2-c2ccc(N3CCCC3=O)nc2)cs1)C1CC1.

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

The InChIKey is FNZSHWPGVIYUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5S/c36-28-6-3-13-34(28)27-10-7-21(18-32-27)24-4-1-2-5-25(24)26-19-41-31(33-26)35(23-8-9-23)30(39)22(17-29(37)38)16-20-11-14-40-15-12-20/h1-2,4-5,7,10,18-20,22-23H,3,6,8-9,11-17H2,(H,37,38).

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

4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid has a molecular weight of 574.70 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 67391864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).