(3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-3-sulfonyl fluoride

C24H31FN4O5S2 — CID 177371364

About (3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-3-sulfonyl fluoride

(3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-3-sulfonyl fluoride (PubChem CID 177371364) has the molecular formula C24H31FN4O5S2 and a molecular weight of 538.67 g/mol. Its IUPAC name is (3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-3-sulfonyl fluoride.

Molecular Properties

• Compound Name: (3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-3-sulfonyl fluoride
• PubChem CID: 177371364
• Molecular Formula: C24H31FN4O5S2
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.17
• IUPAC Name: (3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-3-sulfonyl fluoride
• SMILES: CC(=O)N[C@H](C(=O)N1C[C@H](S(=O)(=O)F)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
• InChI: InChI=1S/C24H31FN4O5S2/c1-14-20(35-13-27-14)17-8-6-16(7-9-17)11-26-22(31)19-10-18(36(25,33)34)12-29(19)23(32)21(24(3,4)5)28-15(2)30/h6-9,13,18-19,21H,10-12H2,1-5H3,(H,26,31)(H,28,30)/t18-,19+,21-/m1/s1
• InChIKey: PRXFJSQZZAGYAJ-SVFBPWRDSA-N
• XLogP: 2.55
• TPSA: 125.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-3-sulfonyl fluoride?

The IUPAC name of (3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-3-sulfonyl fluoride (CID 177371364) is (3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-3-sulfonyl fluoride.

What is the SMILES notation for (3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-3-sulfonyl fluoride?

The canonical SMILES for (3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-3-sulfonyl fluoride is CC(=O)N[C@H](C(=O)N1C[C@H](S(=O)(=O)F)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.

What is the InChIKey of (3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-3-sulfonyl fluoride?

The InChIKey is PRXFJSQZZAGYAJ-SVFBPWRDSA-N. The full InChI is InChI=1S/C24H31FN4O5S2/c1-14-20(35-13-27-14)17-8-6-16(7-9-17)11-26-22(31)19-10-18(36(25,33)34)12-29(19)23(32)21(24(3,4)5)28-15(2)30/h6-9,13,18-19,21H,10-12H2,1-5H3,(H,26,31)(H,28,30)/t18-,19+,21-/m1/s1.

What are the key properties of (3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-3-sulfonyl fluoride?

(3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-3-sulfonyl fluoride has a molecular weight of 538.67 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 177371364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).