[2-[[2-[[5-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamic acid;2,2,2-trifluoroacetic acid

C27H30F6N4O9S2 — CID 87462825

About [2-[[2-[[5-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamic acid;2,2,2-trifluoroacetic acid

[2-[[2-[[5-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 87462825) has the molecular formula C27H30F6N4O9S2 and a molecular weight of 732.68 g/mol. Its IUPAC name is [2-[[2-[[5-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [2-[[2-[[5-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 87462825
• Molecular Formula: C27H30F6N4O9S2
• Molecular Weight: 732.68 g/mol
• Exact Mass: 732.14
• IUPAC Name: [2-[[2-[[5-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamic acid;2,2,2-trifluoroacetic acid
• SMILES: CSc1ccc(S(=O)(=O)CC2CCC(N)CC2NC(=O)CNC(=O)c2cc(OC(F)(F)F)ccc2NC(=O)O)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H29F3N4O7S2.C2HF3O2/c1-40-17-5-7-18(8-6-17)41(37,38)13-14-2-3-15(29)10-21(14)31-22(33)12-30-23(34)19-11-16(39-25(26,27)28)4-9-20(19)32-24(35)36;3-2(4,5)1(6)7/h4-9,11,14-15,21,32H,2-3,10,12-13,29H2,1H3,(H,30,34)(H,31,33)(H,35,36);(H,6,7)
• InChIKey: XCIXZWWYZWQTIP-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 214.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.68
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[[5-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of [2-[[2-[[5-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamic acid;2,2,2-trifluoroacetic acid (CID 87462825) is [2-[[2-[[5-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [2-[[2-[[5-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for [2-[[2-[[5-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamic acid;2,2,2-trifluoroacetic acid is CSc1ccc(S(=O)(=O)CC2CCC(N)CC2NC(=O)CNC(=O)c2cc(OC(F)(F)F)ccc2NC(=O)O)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of [2-[[2-[[5-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamic acid;2,2,2-trifluoroacetic acid?

The InChIKey is XCIXZWWYZWQTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O7S2.C2HF3O2/c1-40-17-5-7-18(8-6-17)41(37,38)13-14-2-3-15(29)10-21(14)31-22(33)12-30-23(34)19-11-16(39-25(26,27)28)4-9-20(19)32-24(35)36;3-2(4,5)1(6)7/h4-9,11,14-15,21,32H,2-3,10,12-13,29H2,1H3,(H,30,34)(H,31,33)(H,35,36);(H,6,7).

What are the key properties of [2-[[2-[[5-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamic acid;2,2,2-trifluoroacetic acid?

[2-[[2-[[5-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 732.68 g/mol, XLogP of 3.85, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[[5-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87462825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).