9H-fluoren-9-yl N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate

C56H54N4O5S2 — CID 170575371

About 9H-fluoren-9-yl N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate

9H-fluoren-9-yl N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate (PubChem CID 170575371) has the molecular formula C56H54N4O5S2 and a molecular weight of 927.21 g/mol. Its IUPAC name is 9H-fluoren-9-yl N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-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)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate
• PubChem CID: 170575371
• Molecular Formula: C56H54N4O5S2
• Molecular Weight: 927.21 g/mol
• Exact Mass: 926.35
• IUPAC Name: 9H-fluoren-9-yl N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N(C)C(=O)OC2c3ccccc3-c3ccccc32)C(C)(C)SC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C56H54N4O5S2/c1-36(38-29-31-39(32-30-38)50-37(2)57-35-66-50)58-52(62)48-33-43(61)34-60(48)53(63)51(59(5)54(64)65-49-46-27-17-15-25-44(46)45-26-16-18-28-47(45)49)55(3,4)67-56(40-19-9-6-10-20-40,41-21-11-7-12-22-41)42-23-13-8-14-24-42/h6-32,35-36,43,48-49,51,61H,33-34H2,1-5H3,(H,58,62)/t36-,43+,48-,51+/m0/s1
• InChIKey: UGPALVQDGZUONA-ZLVUAKFGSA-N
• XLogP: 10.97
• 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	927.21
LogP ≤ 5	10.97
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)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-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)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate (CID 170575371) is 9H-fluoren-9-yl N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-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)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-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)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N(C)C(=O)OC2c3ccccc3-c3ccccc32)C(C)(C)SC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is UGPALVQDGZUONA-ZLVUAKFGSA-N. The full InChI is InChI=1S/C56H54N4O5S2/c1-36(38-29-31-39(32-30-38)50-37(2)57-35-66-50)58-52(62)48-33-43(61)34-60(48)53(63)51(59(5)54(64)65-49-46-27-17-15-25-44(46)45-26-16-18-28-47(45)49)55(3,4)67-56(40-19-9-6-10-20-40,41-21-11-7-12-22-41)42-23-13-8-14-24-42/h6-32,35-36,43,48-49,51,61H,33-34H2,1-5H3,(H,58,62)/t36-,43+,48-,51+/m0/s1.

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

9H-fluoren-9-yl N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate has a molecular weight of 927.21 g/mol, XLogP of 10.97, 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)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 170575371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).