tert-butyl-[(1R,3R,4S)-3-(phenylcarbamoyloxymethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamic acid

C29H35F3N4O6 — CID 69284630

About tert-butyl-[(1R,3R,4S)-3-(phenylcarbamoyloxymethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamic acid

tert-butyl-[(1R,3R,4S)-3-(phenylcarbamoyloxymethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamic acid (PubChem CID 69284630) has the molecular formula C29H35F3N4O6 and a molecular weight of 592.62 g/mol. Its IUPAC name is tert-butyl-[(1R,3R,4S)-3-(phenylcarbamoyloxymethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(1R,3R,4S)-3-(phenylcarbamoyloxymethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamic acid
• PubChem CID: 69284630
• Molecular Formula: C29H35F3N4O6
• Molecular Weight: 592.62 g/mol
• Exact Mass: 592.25
• IUPAC Name: tert-butyl-[(1R,3R,4S)-3-(phenylcarbamoyloxymethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamic acid
• SMILES: CC(C)(C)N(C(=O)O)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](COC(=O)Nc2ccccc2)C1
• InChI: InChI=1S/C29H35F3N4O6/c1-28(2,3)36(27(40)41)22-12-13-23(19(15-22)17-42-26(39)34-21-10-5-4-6-11-21)35-24(37)16-33-25(38)18-8-7-9-20(14-18)29(30,31)32/h4-11,14,19,22-23H,12-13,15-17H2,1-3H3,(H,33,38)(H,34,39)(H,35,37)(H,40,41)/t19-,22+,23-/m0/s1
• InChIKey: QLKAEENDDSFDOS-PMOQBDJRSA-N
• XLogP: 5.12
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.62
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,3R,4S)-3-(phenylcarbamoyloxymethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamic acid?

The IUPAC name of tert-butyl-[(1R,3R,4S)-3-(phenylcarbamoyloxymethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamic acid (CID 69284630) is tert-butyl-[(1R,3R,4S)-3-(phenylcarbamoyloxymethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamic acid.

What is the SMILES notation for tert-butyl-[(1R,3R,4S)-3-(phenylcarbamoyloxymethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamic acid?

The canonical SMILES for tert-butyl-[(1R,3R,4S)-3-(phenylcarbamoyloxymethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](COC(=O)Nc2ccccc2)C1.

What is the InChIKey of tert-butyl-[(1R,3R,4S)-3-(phenylcarbamoyloxymethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamic acid?

The InChIKey is QLKAEENDDSFDOS-PMOQBDJRSA-N. The full InChI is InChI=1S/C29H35F3N4O6/c1-28(2,3)36(27(40)41)22-12-13-23(19(15-22)17-42-26(39)34-21-10-5-4-6-11-21)35-24(37)16-33-25(38)18-8-7-9-20(14-18)29(30,31)32/h4-11,14,19,22-23H,12-13,15-17H2,1-3H3,(H,33,38)(H,34,39)(H,35,37)(H,40,41)/t19-,22+,23-/m0/s1.

What are the key properties of tert-butyl-[(1R,3R,4S)-3-(phenylcarbamoyloxymethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamic acid?

tert-butyl-[(1R,3R,4S)-3-(phenylcarbamoyloxymethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamic acid has a molecular weight of 592.62 g/mol, XLogP of 5.12, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1R,3R,4S)-3-(phenylcarbamoyloxymethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 69284630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).