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

C31H34N4O5S — CID 67210051

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

(3R)-4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-[[(3S)-oxan-3-yl]methyl]-4-oxobutanoic acid (PubChem CID 67210051) has the molecular formula C31H34N4O5S and a molecular weight of 574.70 g/mol. Its IUPAC name is (3R)-4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-[[(3S)-oxan-3-yl]methyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-[[(3S)-oxan-3-yl]methyl]-4-oxobutanoic acid
• PubChem CID: 67210051
• Molecular Formula: C31H34N4O5S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.22
• IUPAC Name: (3R)-4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-[[(3S)-oxan-3-yl]methyl]-4-oxobutanoic acid
• SMILES: O=C(O)C[C@@H](C[C@@H]1CCCOC1)C(=O)N(c1nc(-c2ccccc2-c2ccc(N3CCCC3=O)nc2)cs1)C1CC1
• InChI: InChI=1S/C31H34N4O5S/c36-28-8-3-13-34(28)27-12-9-21(17-32-27)24-6-1-2-7-25(24)26-19-41-31(33-26)35(23-10-11-23)30(39)22(16-29(37)38)15-20-5-4-14-40-18-20/h1-2,6-7,9,12,17,19-20,22-23H,3-5,8,10-11,13-16,18H2,(H,37,38)/t20-,22+/m0/s1
• InChIKey: BDSFHBDKRMJHAB-RBBKRZOGSA-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 (3R)-4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-[[(3S)-oxan-3-yl]methyl]-4-oxobutanoic acid?

The IUPAC name of (3R)-4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-[[(3S)-oxan-3-yl]methyl]-4-oxobutanoic acid (CID 67210051) is (3R)-4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-[[(3S)-oxan-3-yl]methyl]-4-oxobutanoic acid.

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

The canonical SMILES for (3R)-4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-[[(3S)-oxan-3-yl]methyl]-4-oxobutanoic acid is O=C(O)C[C@@H](C[C@@H]1CCCOC1)C(=O)N(c1nc(-c2ccccc2-c2ccc(N3CCCC3=O)nc2)cs1)C1CC1.

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

The InChIKey is BDSFHBDKRMJHAB-RBBKRZOGSA-N. The full InChI is InChI=1S/C31H34N4O5S/c36-28-8-3-13-34(28)27-12-9-21(17-32-27)24-6-1-2-7-25(24)26-19-41-31(33-26)35(23-10-11-23)30(39)22(16-29(37)38)15-20-5-4-14-40-18-20/h1-2,6-7,9,12,17,19-20,22-23H,3-5,8,10-11,13-16,18H2,(H,37,38)/t20-,22+/m0/s1.

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

(3R)-4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-[[(3S)-oxan-3-yl]methyl]-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 (3R)-4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-[[(3S)-oxan-3-yl]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 67210051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).