methyl (2R)-2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoate

C25H26N4O4 — CID 58344879

About methyl (2R)-2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoate

methyl (2R)-2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoate (PubChem CID 58344879) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is methyl (2R)-2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoate
• PubChem CID: 58344879
• Molecular Formula: C25H26N4O4
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.20
• IUPAC Name: methyl (2R)-2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoate
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CC[C@H]4N[C@H](C)C(=O)OC)no2)ccc1OC(C)C
• InChI: InChI=1S/C25H26N4O4/c1-14(2)32-22-12-9-16(13-21(22)26-4)24-28-23(29-33-24)19-8-6-7-18-17(19)10-11-20(18)27-15(3)25(30)31-5/h6-9,12-15,20,27H,10-11H2,1-3,5H3/t15-,20-/m1/s1
• InChIKey: HHOVDCBSBNUFMN-FOIQADDNSA-N
• XLogP: 4.88
• TPSA: 90.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoate?

The IUPAC name of methyl (2R)-2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoate (CID 58344879) is methyl (2R)-2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoate.

What is the SMILES notation for methyl (2R)-2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoate?

The canonical SMILES for methyl (2R)-2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoate is [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CC[C@H]4N[C@H](C)C(=O)OC)no2)ccc1OC(C)C.

What is the InChIKey of methyl (2R)-2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoate?

The InChIKey is HHOVDCBSBNUFMN-FOIQADDNSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-14(2)32-22-12-9-16(13-21(22)26-4)24-28-23(29-33-24)19-8-6-7-18-17(19)10-11-20(18)27-15(3)25(30)31-5/h6-9,12-15,20,27H,10-11H2,1-3,5H3/t15-,20-/m1/s1.

What are the key properties of methyl (2R)-2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoate?

methyl (2R)-2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoate has a molecular weight of 446.51 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoate is sourced from PubChem (CID 58344879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).