tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-2-phenyl-4-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate

C30H36F3N3O5S — CID 70156274

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-2-phenyl-4-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-2-phenyl-4-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate (PubChem CID 70156274) has the molecular formula C30H36F3N3O5S and a molecular weight of 607.70 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-2-phenyl-4-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-2-phenyl-4-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate
• PubChem CID: 70156274
• Molecular Formula: C30H36F3N3O5S
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.23
• IUPAC Name: tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-2-phenyl-4-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C(c2ccccc2)SC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C30H36F3N3O5S/c1-18(2)23(35-28(40)41-29(3,4)5)26(39)36-22(17-42-27(36)20-14-10-7-11-15-20)25(38)34-21(24(37)30(31,32)33)16-19-12-8-6-9-13-19/h6-15,18,21-23,27H,16-17H2,1-5H3,(H,34,38)(H,35,40)/t21?,22-,23-,27?/m0/s1
• InChIKey: HRCRTTNONHBYCQ-YKUCYRFJSA-N
• XLogP: 5.04
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-2-phenyl-4-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-2-phenyl-4-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate (CID 70156274) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-2-phenyl-4-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-2-phenyl-4-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-2-phenyl-4-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C(c2ccccc2)SC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F.

What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-2-phenyl-4-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate?

The InChIKey is HRCRTTNONHBYCQ-YKUCYRFJSA-N. The full InChI is InChI=1S/C30H36F3N3O5S/c1-18(2)23(35-28(40)41-29(3,4)5)26(39)36-22(17-42-27(36)20-14-10-7-11-15-20)25(38)34-21(24(37)30(31,32)33)16-19-12-8-6-9-13-19/h6-15,18,21-23,27H,16-17H2,1-5H3,(H,34,38)(H,35,40)/t21?,22-,23-,27?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-2-phenyl-4-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate?

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-2-phenyl-4-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate has a molecular weight of 607.70 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-2-phenyl-4-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate is sourced from PubChem (CID 70156274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).