tert-butyl 3-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]propanoate

C27H40F3N3O4 — CID 69285461

About tert-butyl 3-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]propanoate

tert-butyl 3-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]propanoate (PubChem CID 69285461) has the molecular formula C27H40F3N3O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is tert-butyl 3-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]propanoate
• PubChem CID: 69285461
• Molecular Formula: C27H40F3N3O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.30
• IUPAC Name: tert-butyl 3-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]propanoate
• SMILES: CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CCC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C27H40F3N3O4/c1-17(2)33(6)21-11-12-22(18(15-21)10-13-24(35)37-26(3,4)5)32-23(34)16-31-25(36)19-8-7-9-20(14-19)27(28,29)30/h7-9,14,17-18,21-22H,10-13,15-16H2,1-6H3,(H,31,36)(H,32,34)/t18-,21-,22+/m1/s1
• InChIKey: HAVKDUNGTJLFER-QIJUGHKUSA-N
• XLogP: 4.55
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]propanoate?

The IUPAC name of tert-butyl 3-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]propanoate (CID 69285461) is tert-butyl 3-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]propanoate.

What is the SMILES notation for tert-butyl 3-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]propanoate?

The canonical SMILES for tert-butyl 3-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]propanoate is CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CCC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]propanoate?

The InChIKey is HAVKDUNGTJLFER-QIJUGHKUSA-N. The full InChI is InChI=1S/C27H40F3N3O4/c1-17(2)33(6)21-11-12-22(18(15-21)10-13-24(35)37-26(3,4)5)32-23(34)16-31-25(36)19-8-7-9-20(14-19)27(28,29)30/h7-9,14,17-18,21-22H,10-13,15-16H2,1-6H3,(H,31,36)(H,32,34)/t18-,21-,22+/m1/s1.

What are the key properties of tert-butyl 3-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]propanoate?

tert-butyl 3-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]propanoate has a molecular weight of 527.63 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]propanoate is sourced from PubChem (CID 69285461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).