(4S)-2-[(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one

C27H32N4O4S — CID 160810618

About (4S)-2-[(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one

(4S)-2-[(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one (PubChem CID 160810618) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is (4S)-2-[(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one.

Molecular Properties

• Compound Name: (4S)-2-[(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one
• PubChem CID: 160810618
• Molecular Formula: C27H32N4O4S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.21
• IUPAC Name: (4S)-2-[(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one
• SMILES: CC(=O)N1CCCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C1=NC(=O)[C@](C)(c2ccc(-c3scnc3C)cc2)C1
• InChI: InChI=1S/C27H32N4O4S/c1-16-24(36-15-28-16)18-7-9-19(10-8-18)27(3)13-21(29-26(27)35)23-12-20(33)14-31(23)25(34)22-6-4-5-11-30(22)17(2)32/h7-10,15,20,22-23,33H,4-6,11-14H2,1-3H3/t20-,22+,23+,27+/m1/s1
• InChIKey: BXPWRXJVKOBIRX-BYQMVHIGSA-N
• XLogP: 3.11
• TPSA: 103.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one?

The IUPAC name of (4S)-2-[(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one (CID 160810618) is (4S)-2-[(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one.

What is the SMILES notation for (4S)-2-[(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one?

The canonical SMILES for (4S)-2-[(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one is CC(=O)N1CCCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C1=NC(=O)[C@](C)(c2ccc(-c3scnc3C)cc2)C1.

What is the InChIKey of (4S)-2-[(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one?

The InChIKey is BXPWRXJVKOBIRX-BYQMVHIGSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-16-24(36-15-28-16)18-7-9-19(10-8-18)27(3)13-21(29-26(27)35)23-12-20(33)14-31(23)25(34)22-6-4-5-11-30(22)17(2)32/h7-10,15,20,22-23,33H,4-6,11-14H2,1-3H3/t20-,22+,23+,27+/m1/s1.

What are the key properties of (4S)-2-[(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one?

(4S)-2-[(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one has a molecular weight of 508.64 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one is sourced from PubChem (CID 160810618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).