methyl N-[1-[2-[4-[2-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]-4-methylpyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H48N8O6 — CID 123924742

About methyl N-[1-[2-[4-[2-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]-4-methylpyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[4-[2-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]-4-methylpyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123924742) has the molecular formula C40H48N8O6 and a molecular weight of 736.87 g/mol. Its IUPAC name is methyl N-[1-[2-[4-[2-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]-4-methylpyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[4-[2-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]-4-methylpyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123924742
• Molecular Formula: C40H48N8O6
• Molecular Weight: 736.87 g/mol
• Exact Mass: 736.37
• IUPAC Name: methyl N-[1-[2-[4-[2-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]-4-methylpyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C#CC(NC(=O)OC)C(=O)N1CC(C)CC1C1N=C(c2ccc3cc(C#CC4=NC(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)NC4)ccc3c2)CN1
• InChI: InChI=1S/C40H48N8O6/c1-7-30(45-39(51)53-5)37(49)48-22-24(4)17-33(48)36-42-21-31(44-36)28-14-13-26-18-25(10-12-27(26)19-28)11-15-29-20-41-35(43-29)32-9-8-16-47(32)38(50)34(23(2)3)46-40(52)54-6/h1,10,12-14,18-19,23-24,30,32-36,41-42H,8-9,16-17,20-22H2,2-6H3,(H,45,51)(H,46,52)
• InChIKey: JPZRWRZPLVETCI-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 166.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.87
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[4-[2-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]-4-methylpyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[4-[2-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]-4-methylpyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123924742) is methyl N-[1-[2-[4-[2-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]-4-methylpyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[4-[2-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]-4-methylpyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[4-[2-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]-4-methylpyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C#CC(NC(=O)OC)C(=O)N1CC(C)CC1C1N=C(c2ccc3cc(C#CC4=NC(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)NC4)ccc3c2)CN1.

What is the InChIKey of methyl N-[1-[2-[4-[2-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]-4-methylpyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JPZRWRZPLVETCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N8O6/c1-7-30(45-39(51)53-5)37(49)48-22-24(4)17-33(48)36-42-21-31(44-36)28-14-13-26-18-25(10-12-27(26)19-28)11-15-29-20-41-35(43-29)32-9-8-16-47(32)38(50)34(23(2)3)46-40(52)54-6/h1,10,12-14,18-19,23-24,30,32-36,41-42H,8-9,16-17,20-22H2,2-6H3,(H,45,51)(H,46,52).

What are the key properties of methyl N-[1-[2-[4-[2-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]-4-methylpyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[4-[2-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]-4-methylpyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 736.87 g/mol, XLogP of 2.25, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[4-[2-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]-4-methylpyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123924742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).