methyl N-[2-[2-[5-[2-[7-[2-[2-[(2R)-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C38H43N7O5 — CID 144506725

About methyl N-[2-[2-[5-[2-[7-[2-[2-[(2R)-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[2-[2-[5-[2-[7-[2-[2-[(2R)-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 144506725) has the molecular formula C38H43N7O5 and a molecular weight of 677.81 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[2-[7-[2-[2-[(2R)-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[2-[7-[2-[2-[(2R)-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 144506725
• Molecular Formula: C38H43N7O5
• Molecular Weight: 677.81 g/mol
• Exact Mass: 677.33
• IUPAC Name: methyl N-[2-[2-[5-[2-[7-[2-[2-[(2R)-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COCC(=O)N1CCC[C@@H]1c1ncc(C#Cc2ccc(C#Cc3cnc(C4CCCN4C(=O)CNC(=O)OC)[nH]3)c3c2CC2(CCCC2)C3)[nH]1
• InChI: InChI=1S/C38H43N7O5/c1-49-24-34(47)45-18-6-8-32(45)36-40-22-28(43-36)14-12-26-10-9-25(29-19-38(20-30(26)29)15-3-4-16-38)11-13-27-21-39-35(42-27)31-7-5-17-44(31)33(46)23-41-37(48)50-2/h9-10,21-22,31-32H,3-8,15-20,23-24H2,1-2H3,(H,39,42)(H,40,43)(H,41,48)/t31?,32-/m1/s1
• InChIKey: XYAHDBSDBFPZGW-IADGFXSZSA-N
• XLogP: 3.92
• TPSA: 145.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.81
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[2-[7-[2-[2-[(2R)-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-[2-[7-[2-[2-[(2R)-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 144506725) is methyl N-[2-[2-[5-[2-[7-[2-[2-[(2R)-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[5-[2-[7-[2-[2-[(2R)-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[5-[2-[7-[2-[2-[(2R)-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COCC(=O)N1CCC[C@@H]1c1ncc(C#Cc2ccc(C#Cc3cnc(C4CCCN4C(=O)CNC(=O)OC)[nH]3)c3c2CC2(CCCC2)C3)[nH]1.

What is the InChIKey of methyl N-[2-[2-[5-[2-[7-[2-[2-[(2R)-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is XYAHDBSDBFPZGW-IADGFXSZSA-N. The full InChI is InChI=1S/C38H43N7O5/c1-49-24-34(47)45-18-6-8-32(45)36-40-22-28(43-36)14-12-26-10-9-25(29-19-38(20-30(26)29)15-3-4-16-38)11-13-27-21-39-35(42-27)31-7-5-17-44(31)33(46)23-41-37(48)50-2/h9-10,21-22,31-32H,3-8,15-20,23-24H2,1-2H3,(H,39,42)(H,40,43)(H,41,48)/t31?,32-/m1/s1.

What are the key properties of methyl N-[2-[2-[5-[2-[7-[2-[2-[(2R)-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[2-[2-[5-[2-[7-[2-[2-[(2R)-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 677.81 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[2-[7-[2-[2-[(2R)-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 144506725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).