[3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid

C27H30ClF5N4O6 — CID 137365035

About [3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid

[3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 137365035) has the molecular formula C27H30ClF5N4O6 and a molecular weight of 637.00 g/mol. Its IUPAC name is [3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 137365035
• Molecular Formula: C27H30ClF5N4O6
• Molecular Weight: 637.00 g/mol
• Exact Mass: 636.18
• IUPAC Name: [3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid
• SMILES: CC(C)C(NC(=O)C(NC(=O)C(Cc1cccc(Cl)c1)NC(=O)O)c1ccccc1)C(O)C(F)(F)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C27H30ClF5N4O6/c1-14(2)19(21(38)27(32,33)24(41)34-13-26(29,30)31)36-23(40)20(16-8-4-3-5-9-16)37-22(39)18(35-25(42)43)12-15-7-6-10-17(28)11-15/h3-11,14,18-21,35,38H,12-13H2,1-2H3,(H,34,41)(H,36,40)(H,37,39)(H,42,43)
• InChIKey: TWJJRYIAWMDWEV-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 156.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.00
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid (CID 137365035) is [3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid is CC(C)C(NC(=O)C(NC(=O)C(Cc1cccc(Cl)c1)NC(=O)O)c1ccccc1)C(O)C(F)(F)C(=O)NCC(F)(F)F.

What is the InChIKey of [3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid?

The InChIKey is TWJJRYIAWMDWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF5N4O6/c1-14(2)19(21(38)27(32,33)24(41)34-13-26(29,30)31)36-23(40)20(16-8-4-3-5-9-16)37-22(39)18(35-25(42)43)12-15-7-6-10-17(28)11-15/h3-11,14,18-21,35,38H,12-13H2,1-2H3,(H,34,41)(H,36,40)(H,37,39)(H,42,43).

What are the key properties of [3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid?

[3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 637.00 g/mol, XLogP of 3.19, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 137365035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).