methyl N-[1-[ethyl-[1-[6-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C41H46N8O6 — CID 90968423

About methyl N-[1-[ethyl-[1-[6-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[ethyl-[1-[6-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90968423) has the molecular formula C41H46N8O6 and a molecular weight of 746.87 g/mol. Its IUPAC name is methyl N-[1-[ethyl-[1-[6-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[ethyl-[1-[6-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90968423
• Molecular Formula: C41H46N8O6
• Molecular Weight: 746.87 g/mol
• Exact Mass: 746.35
• IUPAC Name: methyl N-[1-[ethyl-[1-[6-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C#CC(NC(=O)OC)C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc5nc(C(C)N(CC)C(=O)C(NC(=O)OC)C(C)C)[nH]c5c4)ccc3c2)[nH]1
• InChI: InChI=1S/C41H46N8O6/c1-8-30(46-40(52)54-6)38(50)49-18-10-11-34(49)37-42-22-33(45-37)29-15-14-25-19-26(12-13-27(25)20-29)28-16-17-31-32(21-28)44-36(43-31)24(5)48(9-2)39(51)35(23(3)4)47-41(53)55-7/h1,12-17,19-24,30,34-35H,9-11,18H2,2-7H3,(H,42,45)(H,43,44)(H,46,52)(H,47,53)
• InChIKey: OXFUTSLVIWFYRJ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.87
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[ethyl-[1-[6-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[ethyl-[1-[6-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90968423) is methyl N-[1-[ethyl-[1-[6-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[ethyl-[1-[6-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[ethyl-[1-[6-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is C#CC(NC(=O)OC)C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc5nc(C(C)N(CC)C(=O)C(NC(=O)OC)C(C)C)[nH]c5c4)ccc3c2)[nH]1.

What is the InChIKey of methyl N-[1-[ethyl-[1-[6-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OXFUTSLVIWFYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N8O6/c1-8-30(46-40(52)54-6)38(50)49-18-10-11-34(49)37-42-22-33(45-37)29-15-14-25-19-26(12-13-27(25)20-29)28-16-17-31-32(21-28)44-36(43-31)24(5)48(9-2)39(51)35(23(3)4)47-41(53)55-7/h1,12-17,19-24,30,34-35H,9-11,18H2,2-7H3,(H,42,45)(H,43,44)(H,46,52)(H,47,53).

What are the key properties of methyl N-[1-[ethyl-[1-[6-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[ethyl-[1-[6-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 746.87 g/mol, XLogP of 6.08, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[ethyl-[1-[6-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90968423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).