9H-fluoren-9-ylmethyl N-[(2R)-1-[(2R,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]carbamate

C55H51FN4O5S2 — CID 175957031

About 9H-fluoren-9-ylmethyl N-[(2R)-1-[(2R,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]carbamate

9H-fluoren-9-ylmethyl N-[(2R)-1-[(2R,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]carbamate (PubChem CID 175957031) has the molecular formula C55H51FN4O5S2 and a molecular weight of 931.17 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2R)-1-[(2R,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]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2R)-1-[(2R,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]carbamate
• PubChem CID: 175957031
• Molecular Formula: C55H51FN4O5S2
• Molecular Weight: 931.17 g/mol
• Exact Mass: 930.33
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2R)-1-[(2R,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]carbamate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)(C)SC(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1
• InChI: InChI=1S/C55H51FN4O5S2/c1-35-49(66-34-58-35)36-27-28-37(47(56)29-36)31-57-51(62)48-30-41(61)32-60(48)52(63)50(59-53(64)65-33-46-44-25-15-13-23-42(44)43-24-14-16-26-45(43)46)54(2,3)67-55(38-17-7-4-8-18-38,39-19-9-5-10-20-39)40-21-11-6-12-22-40/h4-29,34,41,46,48,50,61H,30-33H2,1-3H3,(H,57,62)(H,59,64)/t41-,48-,50-/m1/s1
• InChIKey: CHFGTIPMQFXLRA-YFKVIKJOSA-N
• XLogP: 10.25
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.17
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	3
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-ylmethyl N-[(2R)-1-[(2R,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]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-1-[(2R,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]carbamate (CID 175957031) is 9H-fluoren-9-ylmethyl N-[(2R)-1-[(2R,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]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2R)-1-[(2R,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]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2R)-1-[(2R,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]carbamate is Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)(C)SC(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2R)-1-[(2R,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]carbamate?

The InChIKey is CHFGTIPMQFXLRA-YFKVIKJOSA-N. The full InChI is InChI=1S/C55H51FN4O5S2/c1-35-49(66-34-58-35)36-27-28-37(47(56)29-36)31-57-51(62)48-30-41(61)32-60(48)52(63)50(59-53(64)65-33-46-44-25-15-13-23-42(44)43-24-14-16-26-45(43)46)54(2,3)67-55(38-17-7-4-8-18-38,39-19-9-5-10-20-39)40-21-11-6-12-22-40/h4-29,34,41,46,48,50,61H,30-33H2,1-3H3,(H,57,62)(H,59,64)/t41-,48-,50-/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2R)-1-[(2R,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]carbamate?

9H-fluoren-9-ylmethyl N-[(2R)-1-[(2R,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]carbamate has a molecular weight of 931.17 g/mol, XLogP of 10.25, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2R)-1-[(2R,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]carbamate is sourced from PubChem (CID 175957031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).