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

C29H30N4O5S — CID 67393669

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

4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxetan-3-ylmethyl)-4-oxobutanoic acid (PubChem CID 67393669) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 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-(oxetan-3-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-(oxetan-3-ylmethyl)-4-oxobutanoic acid
• PubChem CID: 67393669
• Molecular Formula: C29H30N4O5S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.19
• IUPAC Name: 4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxetan-3-ylmethyl)-4-oxobutanoic acid
• SMILES: O=C(O)CC(CC1COC1)C(=O)N(c1nc(-c2ccccc2-c2ccc(N3CCCC3=O)nc2)cs1)C1CC1
• InChI: InChI=1S/C29H30N4O5S/c34-26-6-3-11-32(26)25-10-7-19(14-30-25)22-4-1-2-5-23(22)24-17-39-29(31-24)33(21-8-9-21)28(37)20(13-27(35)36)12-18-15-38-16-18/h1-2,4-5,7,10,14,17-18,20-21H,3,6,8-9,11-13,15-16H2,(H,35,36)
• InChIKey: KPNHDUOLIPHSBG-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 112.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.62
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-(oxetan-3-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-(oxetan-3-ylmethyl)-4-oxobutanoic acid (CID 67393669) is 4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxetan-3-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-(oxetan-3-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-(oxetan-3-ylmethyl)-4-oxobutanoic acid is O=C(O)CC(CC1COC1)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-(oxetan-3-ylmethyl)-4-oxobutanoic acid?

The InChIKey is KPNHDUOLIPHSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S/c34-26-6-3-11-32(26)25-10-7-19(14-30-25)22-4-1-2-5-23(22)24-17-39-29(31-24)33(21-8-9-21)28(37)20(13-27(35)36)12-18-15-38-16-18/h1-2,4-5,7,10,14,17-18,20-21H,3,6,8-9,11-13,15-16H2,(H,35,36).

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-(oxetan-3-ylmethyl)-4-oxobutanoic acid?

4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxetan-3-ylmethyl)-4-oxobutanoic acid has a molecular weight of 546.65 g/mol, XLogP of 4.62, 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-(oxetan-3-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 67393669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).