9H-fluoren-9-yl N-[(2R)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate

C55H51FN4O5S2 — CID 176655375

About 9H-fluoren-9-yl N-[(2R)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate

9H-fluoren-9-yl N-[(2R)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate (PubChem CID 176655375) has the molecular formula C55H51FN4O5S2 and a molecular weight of 931.17 g/mol. Its IUPAC name is 9H-fluoren-9-yl N-[(2R)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-yl N-[(2R)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate
• PubChem CID: 176655375
• Molecular Formula: C55H51FN4O5S2
• Molecular Weight: 931.17 g/mol
• Exact Mass: 930.33
• IUPAC Name: 9H-fluoren-9-yl N-[(2R)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N(C)C(=O)OC2c3ccccc3-c3ccccc32)C(C)(C)SC(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1
• InChI: InChI=1S/C55H51FN4O5S2/c1-35-49(66-34-58-35)36-28-29-37(46(56)30-36)32-57-51(62)47-31-41(61)33-60(47)52(63)50(59(4)53(64)65-48-44-26-16-14-24-42(44)43-25-15-17-27-45(43)48)54(2,3)67-55(38-18-8-5-9-19-38,39-20-10-6-11-21-39)40-22-12-7-13-23-40/h5-30,34,41,47-48,50,61H,31-33H2,1-4H3,(H,57,62)/t41-,47+,50-/m1/s1
• InChIKey: AFMFNDCAOPZKMB-WWLDMDGTSA-N
• XLogP: 10.55
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.17
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-yl N-[(2R)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate?

The IUPAC name of 9H-fluoren-9-yl N-[(2R)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate (CID 176655375) is 9H-fluoren-9-yl N-[(2R)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for 9H-fluoren-9-yl N-[(2R)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate?

The canonical SMILES for 9H-fluoren-9-yl N-[(2R)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N(C)C(=O)OC2c3ccccc3-c3ccccc32)C(C)(C)SC(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1.

What is the InChIKey of 9H-fluoren-9-yl N-[(2R)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate?

The InChIKey is AFMFNDCAOPZKMB-WWLDMDGTSA-N. The full InChI is InChI=1S/C55H51FN4O5S2/c1-35-49(66-34-58-35)36-28-29-37(46(56)30-36)32-57-51(62)47-31-41(61)33-60(47)52(63)50(59(4)53(64)65-48-44-26-16-14-24-42(44)43-25-15-17-27-45(43)48)54(2,3)67-55(38-18-8-5-9-19-38,39-20-10-6-11-21-39)40-22-12-7-13-23-40/h5-30,34,41,47-48,50,61H,31-33H2,1-4H3,(H,57,62)/t41-,47+,50-/m1/s1.

What are the key properties of 9H-fluoren-9-yl N-[(2R)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate?

9H-fluoren-9-yl N-[(2R)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate has a molecular weight of 931.17 g/mol, XLogP of 10.55, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-yl N-[(2R)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 176655375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).