(3R,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide

C21H27F3N4O6 — CID 7050095

About (3R,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide

(3R,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide (PubChem CID 7050095) has the molecular formula C21H27F3N4O6 and a molecular weight of 488.46 g/mol. Its IUPAC name is (3R,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3R,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
• PubChem CID: 7050095
• Molecular Formula: C21H27F3N4O6
• Molecular Weight: 488.46 g/mol
• Exact Mass: 488.19
• IUPAC Name: (3R,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
• SMILES: CC(C)C[C@@H](NC(=O)C1=C[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](O)C1)C(N)=O
• InChI: InChI=1S/C21H27F3N4O6/c1-10(2)7-15(18(25)31)27-19(32)11-8-14(17(30)16(29)9-11)28-20(33)26-12-3-5-13(6-4-12)34-21(22,23)24/h3-6,8,10,14-17,29-30H,7,9H2,1-2H3,(H2,25,31)(H,27,32)(H2,26,28,33)/t14-,15-,16-,17-/m1/s1
• InChIKey: XKMSAKUKYNGQSZ-QBPKDAKJSA-N
• XLogP: 1.14
• TPSA: 163.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.46
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide?

The IUPAC name of (3R,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide (CID 7050095) is (3R,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide.

What is the SMILES notation for (3R,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide?

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

What is the InChIKey of (3R,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide?

The InChIKey is XKMSAKUKYNGQSZ-QBPKDAKJSA-N. The full InChI is InChI=1S/C21H27F3N4O6/c1-10(2)7-15(18(25)31)27-19(32)11-8-14(17(30)16(29)9-11)28-20(33)26-12-3-5-13(6-4-12)34-21(22,23)24/h3-6,8,10,14-17,29-30H,7,9H2,1-2H3,(H2,25,31)(H,27,32)(H2,26,28,33)/t14-,15-,16-,17-/m1/s1.

What are the key properties of (3R,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide?

(3R,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide has a molecular weight of 488.46 g/mol, XLogP of 1.14, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide is sourced from PubChem (CID 7050095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).