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

C24H33N3O3S — CID 158567702

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

(2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 158567702) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
• PubChem CID: 158567702
• Molecular Formula: C24H33N3O3S
• Molecular Weight: 443.61 g/mol
• Exact Mass: 443.22
• IUPAC Name: (2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
• SMILES: Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1
• InChI: InChI=1S/C24H33N3O3S/c1-14(16-6-8-17(9-7-16)21-15(2)26-13-31-21)10-20(29)19-11-18(28)12-27(19)23(30)22(25)24(3,4)5/h6-9,13-14,18-19,22,28H,10-12,25H2,1-5H3/t14-,18+,19-,22-/m1/s1
• InChIKey: XJVCAIIBXCEFSX-XFIWCOJDSA-N
• XLogP: 3.52
• TPSA: 96.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.61
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (CID 158567702) is (2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

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

The canonical SMILES for (2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1.

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

The InChIKey is XJVCAIIBXCEFSX-XFIWCOJDSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-14(16-6-8-17(9-7-16)21-15(2)26-13-31-21)10-20(29)19-11-18(28)12-27(19)23(30)22(25)24(3,4)5/h6-9,13-14,18-19,22,28H,10-12,25H2,1-5H3/t14-,18+,19-,22-/m1/s1.

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

(2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 443.61 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 158567702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).