(2,2,2-trifluoroacetyl) 4-amino-5-[5-[[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]furan-2-yl]pyridine-3-carboxylate

C26H31F3N4O7 — CID 142411633

About (2,2,2-trifluoroacetyl) 4-amino-5-[5-[[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]furan-2-yl]pyridine-3-carboxylate

(2,2,2-trifluoroacetyl) 4-amino-5-[5-[[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]furan-2-yl]pyridine-3-carboxylate (PubChem CID 142411633) has the molecular formula C26H31F3N4O7 and a molecular weight of 568.55 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-amino-5-[5-[[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]furan-2-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 4-amino-5-[5-[[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]furan-2-yl]pyridine-3-carboxylate
• PubChem CID: 142411633
• Molecular Formula: C26H31F3N4O7
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.21
• IUPAC Name: (2,2,2-trifluoroacetyl) 4-amino-5-[5-[[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]furan-2-yl]pyridine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)NCc1ccc(-c2cncc(C(=O)OC(=O)C(F)(F)F)c2N)o1)C1CCCCC1
• InChI: InChI=1S/C26H31F3N4O7/c1-25(2,3)40-24(37)33-20(14-7-5-4-6-8-14)21(34)32-11-15-9-10-18(38-15)16-12-31-13-17(19(16)30)22(35)39-23(36)26(27,28)29/h9-10,12-14,20H,4-8,11H2,1-3H3,(H2,30,31)(H,32,34)(H,33,37)/t20-/m0/s1
• InChIKey: GHHSLCUYLPNRLB-FQEVSTJZSA-N
• XLogP: 4.26
• TPSA: 162.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-amino-5-[5-[[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]furan-2-yl]pyridine-3-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 4-amino-5-[5-[[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]furan-2-yl]pyridine-3-carboxylate (CID 142411633) is (2,2,2-trifluoroacetyl) 4-amino-5-[5-[[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]furan-2-yl]pyridine-3-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-amino-5-[5-[[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]furan-2-yl]pyridine-3-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 4-amino-5-[5-[[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]furan-2-yl]pyridine-3-carboxylate is CC(C)(C)OC(=O)N[C@H](C(=O)NCc1ccc(-c2cncc(C(=O)OC(=O)C(F)(F)F)c2N)o1)C1CCCCC1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 4-amino-5-[5-[[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]furan-2-yl]pyridine-3-carboxylate?

The InChIKey is GHHSLCUYLPNRLB-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31F3N4O7/c1-25(2,3)40-24(37)33-20(14-7-5-4-6-8-14)21(34)32-11-15-9-10-18(38-15)16-12-31-13-17(19(16)30)22(35)39-23(36)26(27,28)29/h9-10,12-14,20H,4-8,11H2,1-3H3,(H2,30,31)(H,32,34)(H,33,37)/t20-/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) 4-amino-5-[5-[[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]furan-2-yl]pyridine-3-carboxylate?

(2,2,2-trifluoroacetyl) 4-amino-5-[5-[[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]furan-2-yl]pyridine-3-carboxylate has a molecular weight of 568.55 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 4-amino-5-[5-[[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]furan-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 142411633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).