(1S,3R,4R,5S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide

C20H27F3N4O7 — CID 7134478

About (1S,3R,4R,5S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide

(1S,3R,4R,5S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide (PubChem CID 7134478) has the molecular formula C20H27F3N4O7 and a molecular weight of 492.45 g/mol. Its IUPAC name is (1S,3R,4R,5S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,3R,4R,5S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
• PubChem CID: 7134478
• Molecular Formula: C20H27F3N4O7
• Molecular Weight: 492.45 g/mol
• Exact Mass: 492.18
• IUPAC Name: (1S,3R,4R,5S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
• SMILES: CC(C)[C@@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1)C(N)=O
• InChI: InChI=1S/C20H27F3N4O7/c1-9(2)14(16(24)30)27-17(31)19(33)7-12(15(29)13(28)8-19)26-18(32)25-10-3-5-11(6-4-10)34-20(21,22)23/h3-6,9,12-15,28-29,33H,7-8H2,1-2H3,(H2,24,30)(H,27,31)(H2,25,26,32)/t12-,13+,14+,15+,19-/m0/s1
• InChIKey: VKUIKUMQKMSKRE-IPCTWKPDSA-N
• XLogP: -0.05
• TPSA: 183.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.45
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?

The IUPAC name of (1S,3R,4R,5S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide (CID 7134478) is (1S,3R,4R,5S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide.

What is the SMILES notation for (1S,3R,4R,5S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?

The canonical SMILES for (1S,3R,4R,5S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide is CC(C)[C@@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1)C(N)=O.

What is the InChIKey of (1S,3R,4R,5S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?

The InChIKey is VKUIKUMQKMSKRE-IPCTWKPDSA-N. The full InChI is InChI=1S/C20H27F3N4O7/c1-9(2)14(16(24)30)27-17(31)19(33)7-12(15(29)13(28)8-19)26-18(32)25-10-3-5-11(6-4-10)34-20(21,22)23/h3-6,9,12-15,28-29,33H,7-8H2,1-2H3,(H2,24,30)(H,27,31)(H2,25,26,32)/t12-,13+,14+,15+,19-/m0/s1.

What are the key properties of (1S,3R,4R,5S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?

(1S,3R,4R,5S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide has a molecular weight of 492.45 g/mol, XLogP of -0.05, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4R,5S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 7134478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).