9H-fluoren-9-ylmethyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate

C39H41N3O5S — CID 71209607

About 9H-fluoren-9-ylmethyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 71209607) has the molecular formula C39H41N3O5S and a molecular weight of 663.84 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
• PubChem CID: 71209607
• Molecular Formula: C39H41N3O5S
• Molecular Weight: 663.84 g/mol
• Exact Mass: 663.28
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
• SMILES: Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)CSC1(C)C
• InChI: InChI=1S/C39H41N3O5S/c1-25-13-7-8-16-27(25)22-40-36(44)35-39(2,3)48-24-42(35)37(45)34(43)33(21-26-14-5-4-6-15-26)41-38(46)47-23-32-30-19-11-9-17-28(30)29-18-10-12-20-31(29)32/h4-20,32-35,43H,21-24H2,1-3H3,(H,40,44)(H,41,46)/t33-,34-,35+/m0/s1
• InChIKey: UVDJTPKNTFIQMZ-PUPDPRJKSA-N
• XLogP: 5.80
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.84
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate (CID 71209607) is 9H-fluoren-9-ylmethyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate is Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)CSC1(C)C.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?

The InChIKey is UVDJTPKNTFIQMZ-PUPDPRJKSA-N. The full InChI is InChI=1S/C39H41N3O5S/c1-25-13-7-8-16-27(25)22-40-36(44)35-39(2,3)48-24-42(35)37(45)34(43)33(21-26-14-5-4-6-15-26)41-38(46)47-23-32-30-19-11-9-17-28(30)29-18-10-12-20-31(29)32/h4-20,32-35,43H,21-24H2,1-3H3,(H,40,44)(H,41,46)/t33-,34-,35+/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 663.84 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 71209607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).