(2R)-3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C32H34F3N3O8S — CID 59062563

About (2R)-3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 59062563) has the molecular formula C32H34F3N3O8S and a molecular weight of 677.70 g/mol. Its IUPAC name is (2R)-3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
• PubChem CID: 59062563
• Molecular Formula: C32H34F3N3O8S
• Molecular Weight: 677.70 g/mol
• Exact Mass: 677.20
• IUPAC Name: (2R)-3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
• SMILES: CS(=O)(=O)c1cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)ccc1OC(F)(F)F
• InChI: InChI=1S/C32H34F3N3O8S/c1-47(44,45)28-17-24(13-16-27(28)46-32(33,34)35)37-31(43)38(25-14-11-22(12-15-25)21-5-3-2-4-6-21)19-20-7-9-23(10-8-20)29(40)36-18-26(39)30(41)42/h7-17,21,26,39H,2-6,18-19H2,1H3,(H,36,40)(H,37,43)(H,41,42)/t26-/m1/s1
• InChIKey: OQORZMLNCMGFOU-AREMUKBSSA-N
• XLogP: 5.45
• TPSA: 162.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.70
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The IUPAC name of (2R)-3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 59062563) is (2R)-3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

What is the SMILES notation for (2R)-3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The canonical SMILES for (2R)-3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is CS(=O)(=O)c1cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)ccc1OC(F)(F)F.

What is the InChIKey of (2R)-3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The InChIKey is OQORZMLNCMGFOU-AREMUKBSSA-N. The full InChI is InChI=1S/C32H34F3N3O8S/c1-47(44,45)28-17-24(13-16-27(28)46-32(33,34)35)37-31(43)38(25-14-11-22(12-15-25)21-5-3-2-4-6-21)19-20-7-9-23(10-8-20)29(40)36-18-26(39)30(41)42/h7-17,21,26,39H,2-6,18-19H2,1H3,(H,36,40)(H,37,43)(H,41,42)/t26-/m1/s1.

What are the key properties of (2R)-3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

(2R)-3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 677.70 g/mol, XLogP of 5.45, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 59062563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).