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

C26H35N3O4S — CID 167679450

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

[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-3-yl] acetate (PubChem CID 167679450) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-3-yl] acetate
• PubChem CID: 167679450
• Molecular Formula: C26H35N3O4S
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.23
• IUPAC Name: [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1C[C@@H](C(=O)C[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](N)C(C)(C)C)C1
• InChI: InChI=1S/C26H35N3O4S/c1-15(18-7-9-19(10-8-18)23-16(2)28-14-34-23)11-22(31)21-12-20(33-17(3)30)13-29(21)25(32)24(27)26(4,5)6/h7-10,14-15,20-21,24H,11-13,27H2,1-6H3/t15-,20-,21+,24-/m1/s1
• InChIKey: QYASAQVQBPUTOE-CIIINLIZSA-N
• XLogP: 4.09
• TPSA: 102.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-3-yl] acetate (CID 167679450) is [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-3-yl] acetate.

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

The canonical SMILES for [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1C[C@@H](C(=O)C[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](N)C(C)(C)C)C1.

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

The InChIKey is QYASAQVQBPUTOE-CIIINLIZSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-15(18-7-9-19(10-8-18)23-16(2)28-14-34-23)11-22(31)21-12-20(33-17(3)30)13-29(21)25(32)24(27)26(4,5)6/h7-10,14-15,20-21,24H,11-13,27H2,1-6H3/t15-,20-,21+,24-/m1/s1.

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

[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-3-yl] acetate has a molecular weight of 485.65 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 167679450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).