(2S,4R)-N-[[2-[4-(1,3-dioxol-2-yl)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C33H43FN4O7S — CID 176654433

About (2S,4R)-N-[[2-[4-(1,3-dioxol-2-yl)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[4-(1,3-dioxol-2-yl)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 176654433) has the molecular formula C33H43FN4O7S and a molecular weight of 658.79 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[4-(1,3-dioxol-2-yl)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[2-[4-(1,3-dioxol-2-yl)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 176654433
• Molecular Formula: C33H43FN4O7S
• Molecular Weight: 658.79 g/mol
• Exact Mass: 658.28
• IUPAC Name: (2S,4R)-N-[[2-[4-(1,3-dioxol-2-yl)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCCCC2OC=CO2)c1
• InChI: InChI=1S/C33H43FN4O7S/c1-20-27(46-19-36-20)21-8-9-22(25(15-21)43-12-6-5-7-26-44-13-14-45-26)17-35-29(40)24-16-23(39)18-38(24)30(41)28(32(2,3)4)37-31(42)33(34)10-11-33/h8-9,13-15,19,23-24,26,28,39H,5-7,10-12,16-18H2,1-4H3,(H,35,40)(H,37,42)/t23-,24+,28-/m1/s1
• InChIKey: MQDUOHCVBWCIOU-FMGHJNRGSA-N
• XLogP: 4.12
• TPSA: 139.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.79
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[4-(1,3-dioxol-2-yl)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[[2-[4-(1,3-dioxol-2-yl)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 176654433) is (2S,4R)-N-[[2-[4-(1,3-dioxol-2-yl)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[[2-[4-(1,3-dioxol-2-yl)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[[2-[4-(1,3-dioxol-2-yl)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCCCC2OC=CO2)c1.

What is the InChIKey of (2S,4R)-N-[[2-[4-(1,3-dioxol-2-yl)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is MQDUOHCVBWCIOU-FMGHJNRGSA-N. The full InChI is InChI=1S/C33H43FN4O7S/c1-20-27(46-19-36-20)21-8-9-22(25(15-21)43-12-6-5-7-26-44-13-14-45-26)17-35-29(40)24-16-23(39)18-38(24)30(41)28(32(2,3)4)37-31(42)33(34)10-11-33/h8-9,13-15,19,23-24,26,28,39H,5-7,10-12,16-18H2,1-4H3,(H,35,40)(H,37,42)/t23-,24+,28-/m1/s1.

What are the key properties of (2S,4R)-N-[[2-[4-(1,3-dioxol-2-yl)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[[2-[4-(1,3-dioxol-2-yl)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 658.79 g/mol, XLogP of 4.12, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[2-[4-(1,3-dioxol-2-yl)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 176654433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).