methyl 5-amino-4,7-difluoro-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2,3-dihydro-1H-indene-2-carboxylate

C20H27F2N3O5 — CID 175571969

About methyl 5-amino-4,7-difluoro-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2,3-dihydro-1H-indene-2-carboxylate

methyl 5-amino-4,7-difluoro-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 175571969) has the molecular formula C20H27F2N3O5 and a molecular weight of 427.45 g/mol. Its IUPAC name is methyl 5-amino-4,7-difluoro-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-amino-4,7-difluoro-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2,3-dihydro-1H-indene-2-carboxylate
• PubChem CID: 175571969
• Molecular Formula: C20H27F2N3O5
• Molecular Weight: 427.45 g/mol
• Exact Mass: 427.19
• IUPAC Name: methyl 5-amino-4,7-difluoro-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2,3-dihydro-1H-indene-2-carboxylate
• SMILES: COC(=O)C1Cc2c(F)c(N)c(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)c(F)c2C1
• InChI: InChI=1S/C20H27F2N3O5/c1-9(25(5)19(28)30-20(2,3)4)17(26)24-16-14(22)12-8-10(18(27)29-6)7-11(12)13(21)15(16)23/h9-10H,7-8,23H2,1-6H3,(H,24,26)
• InChIKey: ZQUDTYHOIONSJI-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.45
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4,7-difluoro-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2,3-dihydro-1H-indene-2-carboxylate?

The IUPAC name of methyl 5-amino-4,7-difluoro-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2,3-dihydro-1H-indene-2-carboxylate (CID 175571969) is methyl 5-amino-4,7-difluoro-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2,3-dihydro-1H-indene-2-carboxylate.

What is the SMILES notation for methyl 5-amino-4,7-difluoro-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2,3-dihydro-1H-indene-2-carboxylate?

The canonical SMILES for methyl 5-amino-4,7-difluoro-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2,3-dihydro-1H-indene-2-carboxylate is COC(=O)C1Cc2c(F)c(N)c(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)c(F)c2C1.

What is the InChIKey of methyl 5-amino-4,7-difluoro-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2,3-dihydro-1H-indene-2-carboxylate?

The InChIKey is ZQUDTYHOIONSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N3O5/c1-9(25(5)19(28)30-20(2,3)4)17(26)24-16-14(22)12-8-10(18(27)29-6)7-11(12)13(21)15(16)23/h9-10H,7-8,23H2,1-6H3,(H,24,26).

What are the key properties of methyl 5-amino-4,7-difluoro-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2,3-dihydro-1H-indene-2-carboxylate?

methyl 5-amino-4,7-difluoro-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 427.45 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-amino-4,7-difluoro-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 175571969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).