cis-(2S,5R)-5-[methyl(propan-2-yl)amino]-1-propan-2-yl-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexane-1-carboxylic acid

C24H34F3N3O4 — CID 69458671

About cis-(2S,5R)-5-[methyl(propan-2-yl)amino]-1-propan-2-yl-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexane-1-carboxylic acid

cis-(2S,5R)-5-[methyl(propan-2-yl)amino]-1-propan-2-yl-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 69458671) has the molecular formula C24H34F3N3O4 and a molecular weight of 485.55 g/mol. Its IUPAC name is cis-(2S,5R)-5-[methyl(propan-2-yl)amino]-1-propan-2-yl-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(2S,5R)-5-[methyl(propan-2-yl)amino]-1-propan-2-yl-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 69458671
• Molecular Formula: C24H34F3N3O4
• Molecular Weight: 485.55 g/mol
• Exact Mass: 485.25
• IUPAC Name: cis-(2S,5R)-5-[methyl(propan-2-yl)amino]-1-propan-2-yl-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexane-1-carboxylic acid
• SMILES: CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(C(=O)O)(C(C)C)C1
• InChI: InChI=1S/C24H34F3N3O4/c1-14(2)23(22(33)34)12-18(30(5)15(3)4)9-10-19(23)29-20(31)13-28-21(32)16-7-6-8-17(11-16)24(25,26)27/h6-8,11,14-15,18-19H,9-10,12-13H2,1-5H3,(H,28,32)(H,29,31)(H,33,34)/t18-,19+,23?/m1/s1
• InChIKey: AMMQPPVQZXVXIK-BEWYTNLXSA-N
• XLogP: 3.54
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cis-(2S,5R)-5-[methyl(propan-2-yl)amino]-1-propan-2-yl-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of cis-(2S,5R)-5-[methyl(propan-2-yl)amino]-1-propan-2-yl-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexane-1-carboxylic acid (CID 69458671) is cis-(2S,5R)-5-[methyl(propan-2-yl)amino]-1-propan-2-yl-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(2S,5R)-5-[methyl(propan-2-yl)amino]-1-propan-2-yl-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(2S,5R)-5-[methyl(propan-2-yl)amino]-1-propan-2-yl-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexane-1-carboxylic acid is CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(C(=O)O)(C(C)C)C1.

What is the InChIKey of cis-(2S,5R)-5-[methyl(propan-2-yl)amino]-1-propan-2-yl-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is AMMQPPVQZXVXIK-BEWYTNLXSA-N. The full InChI is InChI=1S/C24H34F3N3O4/c1-14(2)23(22(33)34)12-18(30(5)15(3)4)9-10-19(23)29-20(31)13-28-21(32)16-7-6-8-17(11-16)24(25,26)27/h6-8,11,14-15,18-19H,9-10,12-13H2,1-5H3,(H,28,32)(H,29,31)(H,33,34)/t18-,19+,23?/m1/s1.

What are the key properties of cis-(2S,5R)-5-[methyl(propan-2-yl)amino]-1-propan-2-yl-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexane-1-carboxylic acid?

cis-(2S,5R)-5-[methyl(propan-2-yl)amino]-1-propan-2-yl-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 485.55 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2S,5R)-5-[methyl(propan-2-yl)amino]-1-propan-2-yl-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69458671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).