[1-[(2S,4R)-2-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]carbamic acid

C41H41FN4O5S2 — CID 170335330

About [1-[(2S,4R)-2-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]carbamic acid

[1-[(2S,4R)-2-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]carbamic acid (PubChem CID 170335330) has the molecular formula C41H41FN4O5S2 and a molecular weight of 752.93 g/mol. Its IUPAC name is [1-[(2S,4R)-2-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[(2S,4R)-2-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]carbamic acid
• PubChem CID: 170335330
• Molecular Formula: C41H41FN4O5S2
• Molecular Weight: 752.93 g/mol
• Exact Mass: 752.25
• IUPAC Name: [1-[(2S,4R)-2-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]carbamic acid
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)O)C(C)(C)SC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1F
• InChI: InChI=1S/C41H41FN4O5S2/c1-26-35(52-25-44-26)32-20-19-27(21-33(32)42)23-43-37(48)34-22-31(47)24-46(34)38(49)36(45-39(50)51)40(2,3)53-41(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-21,25,31,34,36,45,47H,22-24H2,1-3H3,(H,43,48)(H,50,51)/t31-,34+,36?/m1/s1
• InChIKey: SNDVCWINKKCMJL-ZQQPNJBESA-N
• XLogP: 6.98
• TPSA: 131.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.93
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,4R)-2-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]carbamic acid?

The IUPAC name of [1-[(2S,4R)-2-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]carbamic acid (CID 170335330) is [1-[(2S,4R)-2-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]carbamic acid.

What is the SMILES notation for [1-[(2S,4R)-2-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]carbamic acid?

The canonical SMILES for [1-[(2S,4R)-2-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]carbamic acid is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)O)C(C)(C)SC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1F.

What is the InChIKey of [1-[(2S,4R)-2-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]carbamic acid?

The InChIKey is SNDVCWINKKCMJL-ZQQPNJBESA-N. The full InChI is InChI=1S/C41H41FN4O5S2/c1-26-35(52-25-44-26)32-20-19-27(21-33(32)42)23-43-37(48)34-22-31(47)24-46(34)38(49)36(45-39(50)51)40(2,3)53-41(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-21,25,31,34,36,45,47H,22-24H2,1-3H3,(H,43,48)(H,50,51)/t31-,34+,36?/m1/s1.

What are the key properties of [1-[(2S,4R)-2-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]carbamic acid?

[1-[(2S,4R)-2-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]carbamic acid has a molecular weight of 752.93 g/mol, XLogP of 6.98, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S,4R)-2-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]carbamic acid is sourced from PubChem (CID 170335330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).