tert-butyl N-[(1R,2S)-2-[[2-[[2-(2-methylprop-2-enylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate

C25H35F3N4O4 — CID 68826537

About tert-butyl N-[(1R,2S)-2-[[2-[[2-(2-methylprop-2-enylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate

tert-butyl N-[(1R,2S)-2-[[2-[[2-(2-methylprop-2-enylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate (PubChem CID 68826537) has the molecular formula C25H35F3N4O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[[2-[[2-(2-methylprop-2-enylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,2S)-2-[[2-[[2-(2-methylprop-2-enylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
• PubChem CID: 68826537
• Molecular Formula: C25H35F3N4O4
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.26
• IUPAC Name: tert-butyl N-[(1R,2S)-2-[[2-[[2-(2-methylprop-2-enylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
• SMILES: C=C(C)CNc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1CCCC[C@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H35F3N4O4/c1-15(2)13-29-18-11-10-16(25(26,27)28)12-17(18)22(34)30-14-21(33)31-19-8-6-7-9-20(19)32-23(35)36-24(3,4)5/h10-12,19-20,29H,1,6-9,13-14H2,2-5H3,(H,30,34)(H,31,33)(H,32,35)/t19-,20+/m0/s1
• InChIKey: GTQFPDSOYANALW-VQTJNVASSA-N
• XLogP: 4.38
• TPSA: 108.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[[2-[[2-(2-methylprop-2-enylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[(1R,2S)-2-[[2-[[2-(2-methylprop-2-enylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate (CID 68826537) is tert-butyl N-[(1R,2S)-2-[[2-[[2-(2-methylprop-2-enylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[[2-[[2-(2-methylprop-2-enylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,2S)-2-[[2-[[2-(2-methylprop-2-enylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate is C=C(C)CNc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1CCCC[C@H]1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(1R,2S)-2-[[2-[[2-(2-methylprop-2-enylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate?

The InChIKey is GTQFPDSOYANALW-VQTJNVASSA-N. The full InChI is InChI=1S/C25H35F3N4O4/c1-15(2)13-29-18-11-10-16(25(26,27)28)12-17(18)22(34)30-14-21(33)31-19-8-6-7-9-20(19)32-23(35)36-24(3,4)5/h10-12,19-20,29H,1,6-9,13-14H2,2-5H3,(H,30,34)(H,31,33)(H,32,35)/t19-,20+/m0/s1.

What are the key properties of tert-butyl N-[(1R,2S)-2-[[2-[[2-(2-methylprop-2-enylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate?

tert-butyl N-[(1R,2S)-2-[[2-[[2-(2-methylprop-2-enylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate has a molecular weight of 512.57 g/mol, XLogP of 4.38, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,2S)-2-[[2-[[2-(2-methylprop-2-enylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 68826537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).