N-[[2-(14-bromotetradecoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C40H60BrFN4O5S — CID 171604599

About N-[[2-(14-bromotetradecoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

N-[[2-(14-bromotetradecoxy)-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 171604599) has the molecular formula C40H60BrFN4O5S and a molecular weight of 807.91 g/mol. Its IUPAC name is N-[[2-(14-bromotetradecoxy)-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: N-[[2-(14-bromotetradecoxy)-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: 171604599
• Molecular Formula: C40H60BrFN4O5S
• Molecular Weight: 807.91 g/mol
• Exact Mass: 806.35
• IUPAC Name: N-[[2-(14-bromotetradecoxy)-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)C2CC(O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCCCCCCCCCCCCCBr)c1
• InChI: InChI=1S/C40H60BrFN4O5S/c1-28-34(52-27-44-28)29-17-18-30(33(23-29)51-22-16-14-12-10-8-6-5-7-9-11-13-15-21-41)25-43-36(48)32-24-31(47)26-46(32)37(49)35(39(2,3)4)45-38(50)40(42)19-20-40/h17-18,23,27,31-32,35,47H,5-16,19-22,24-26H2,1-4H3,(H,43,48)(H,45,50)/t31?,32?,35-/m1/s1
• InChIKey: MSYWKLLTLJNGHH-TWJFMGNTSA-N
• XLogP: 8.18
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.91
LogP ≤ 5	8.18
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 N-[[2-(14-bromotetradecoxy)-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 N-[[2-(14-bromotetradecoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 171604599) is N-[[2-(14-bromotetradecoxy)-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 N-[[2-(14-bromotetradecoxy)-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 N-[[2-(14-bromotetradecoxy)-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)C2CC(O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCCCCCCCCCCCCCBr)c1.

What is the InChIKey of N-[[2-(14-bromotetradecoxy)-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 MSYWKLLTLJNGHH-TWJFMGNTSA-N. The full InChI is InChI=1S/C40H60BrFN4O5S/c1-28-34(52-27-44-28)29-17-18-30(33(23-29)51-22-16-14-12-10-8-6-5-7-9-11-13-15-21-41)25-43-36(48)32-24-31(47)26-46(32)37(49)35(39(2,3)4)45-38(50)40(42)19-20-40/h17-18,23,27,31-32,35,47H,5-16,19-22,24-26H2,1-4H3,(H,43,48)(H,45,50)/t31?,32?,35-/m1/s1.

What are the key properties of N-[[2-(14-bromotetradecoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

N-[[2-(14-bromotetradecoxy)-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 807.91 g/mol, XLogP of 8.18, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(14-bromotetradecoxy)-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 171604599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).