(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one

C25H35N3O3S — CID 170060848

About (2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one

(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one (PubChem CID 170060848) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one
• PubChem CID: 170060848
• Molecular Formula: C25H35N3O3S
• Molecular Weight: 457.64 g/mol
• Exact Mass: 457.24
• IUPAC Name: (2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one
• SMILES: CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)C[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C
• InChI: InChI=1S/C25H35N3O3S/c1-15(17-7-9-18(10-8-17)22-16(2)27-14-32-22)11-21(30)20-12-19(29)13-28(20)24(31)23(26-6)25(3,4)5/h7-10,14-15,19-20,23,26,29H,11-13H2,1-6H3/t15-,19-,20+,23-/m1/s1
• InChIKey: HXKRSPKLTSPIFA-VFFGQJHTSA-N
• XLogP: 3.78
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.64
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one?

The IUPAC name of (2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one (CID 170060848) is (2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one.

What is the SMILES notation for (2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one?

The canonical SMILES for (2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one is CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)C[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.

What is the InChIKey of (2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one?

The InChIKey is HXKRSPKLTSPIFA-VFFGQJHTSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-15(17-7-9-18(10-8-17)22-16(2)27-14-32-22)11-21(30)20-12-19(29)13-28(20)24(31)23(26-6)25(3,4)5/h7-10,14-15,19-20,23,26,29H,11-13H2,1-6H3/t15-,19-,20+,23-/m1/s1.

What are the key properties of (2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one?

(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one has a molecular weight of 457.64 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one is sourced from PubChem (CID 170060848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).