(2S,4R)-N-[[2-(11-bromoundecoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C37H54BrFN4O5S — CID 170429728

About (2S,4R)-N-[[2-(11-bromoundecoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[[2-(11-bromoundecoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 170429728) has the molecular formula C37H54BrFN4O5S and a molecular weight of 765.83 g/mol. Its IUPAC name is (2S,4R)-N-[[2-(11-bromoundecoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[2-(11-bromoundecoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 170429728
• Molecular Formula: C37H54BrFN4O5S
• Molecular Weight: 765.83 g/mol
• Exact Mass: 764.30
• IUPAC Name: (2S,4R)-N-[[2-(11-bromoundecoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[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(NC(=O)C2(F)CC2)C(C)(C)C)c(OCCCCCCCCCCCBr)c1
• InChI: InChI=1S/C37H54BrFN4O5S/c1-25-31(49-24-41-25)26-14-15-27(30(20-26)48-19-13-11-9-7-5-6-8-10-12-18-38)22-40-33(45)29-21-28(44)23-43(29)34(46)32(36(2,3)4)42-35(47)37(39)16-17-37/h14-15,20,24,28-29,32,44H,5-13,16-19,21-23H2,1-4H3,(H,40,45)(H,42,47)/t28-,29+,32?/m1/s1
• InChIKey: GYHXLPOQNAVSQV-YPHHBYMXSA-N
• XLogP: 7.01
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.83
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-(11-bromoundecoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[[2-(11-bromoundecoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 170429728) is (2S,4R)-N-[[2-(11-bromoundecoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[[2-(11-bromoundecoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[[2-(11-bromoundecoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[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(NC(=O)C2(F)CC2)C(C)(C)C)c(OCCCCCCCCCCCBr)c1.

What is the InChIKey of (2S,4R)-N-[[2-(11-bromoundecoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is GYHXLPOQNAVSQV-YPHHBYMXSA-N. The full InChI is InChI=1S/C37H54BrFN4O5S/c1-25-31(49-24-41-25)26-14-15-27(30(20-26)48-19-13-11-9-7-5-6-8-10-12-18-38)22-40-33(45)29-21-28(44)23-43(29)34(46)32(36(2,3)4)42-35(47)37(39)16-17-37/h14-15,20,24,28-29,32,44H,5-13,16-19,21-23H2,1-4H3,(H,40,45)(H,42,47)/t28-,29+,32?/m1/s1.

What are the key properties of (2S,4R)-N-[[2-(11-bromoundecoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[[2-(11-bromoundecoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 765.83 g/mol, XLogP of 7.01, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[2-(11-bromoundecoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170429728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).