(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide

C34H38N4O3S — CID 158895565

About (2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide

(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide (PubChem CID 158895565) has the molecular formula C34H38N4O3S and a molecular weight of 582.77 g/mol. Its IUPAC name is (2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide
• PubChem CID: 158895565
• Molecular Formula: C34H38N4O3S
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.27
• IUPAC Name: (2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(-c3ccccc3)nc3ccccc23)cs1)C1CCOCC1
• InChI: InChI=1S/C34H38N4O3S/c1-3-22(2)32(39)37-31(24-15-18-41-19-16-24)34(40)38-17-9-14-30(38)33-36-29(21-42-33)26-20-28(23-10-5-4-6-11-23)35-27-13-8-7-12-25(26)27/h4-8,10-13,20-22,24,30-31H,3,9,14-19H2,1-2H3,(H,37,39)/t22-,30+,31+/m1/s1
• InChIKey: KVPOUPGQEDQBSJ-OJXBSAKDSA-N
• XLogP: 6.65
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide?

The IUPAC name of (2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide (CID 158895565) is (2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide.

What is the SMILES notation for (2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide?

The canonical SMILES for (2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(-c3ccccc3)nc3ccccc23)cs1)C1CCOCC1.

What is the InChIKey of (2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide?

The InChIKey is KVPOUPGQEDQBSJ-OJXBSAKDSA-N. The full InChI is InChI=1S/C34H38N4O3S/c1-3-22(2)32(39)37-31(24-15-18-41-19-16-24)34(40)38-17-9-14-30(38)33-36-29(21-42-33)26-20-28(23-10-5-4-6-11-23)35-27-13-8-7-12-25(26)27/h4-8,10-13,20-22,24,30-31H,3,9,14-19H2,1-2H3,(H,37,39)/t22-,30+,31+/m1/s1.

What are the key properties of (2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide?

(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide has a molecular weight of 582.77 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide is sourced from PubChem (CID 158895565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).