[2-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl] N-methylcarbamate

C41H46N8O6 — CID 76548835

About [2-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl] N-methylcarbamate

[2-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl] N-methylcarbamate (PubChem CID 76548835) has the molecular formula C41H46N8O6 and a molecular weight of 746.87 g/mol. Its IUPAC name is [2-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl] N-methylcarbamate
• PubChem CID: 76548835
• Molecular Formula: C41H46N8O6
• Molecular Weight: 746.87 g/mol
• Exact Mass: 746.35
• IUPAC Name: [2-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl] N-methylcarbamate
• SMILES: CNC(=O)OCC(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)ccc3c2)[nH]1
• InChI: InChI=1S/C41H46N8O6/c1-24(2)36(47-41(53)54-4)39(51)49-18-6-8-34(49)38-43-21-31(45-38)26-11-9-25(10-12-26)27-13-14-29-20-30(16-15-28(29)19-27)32-22-44-37(46-32)33-7-5-17-48(33)35(50)23-55-40(52)42-3/h9-16,19-22,24,33-34,36H,5-8,17-18,23H2,1-4H3,(H,42,52)(H,43,45)(H,44,46)(H,47,53)
• InChIKey: NAVGYPXYCBPNQA-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.87
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl] N-methylcarbamate?

The IUPAC name of [2-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl] N-methylcarbamate (CID 76548835) is [2-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl] N-methylcarbamate.

What is the SMILES notation for [2-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl] N-methylcarbamate?

The canonical SMILES for [2-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl] N-methylcarbamate is CNC(=O)OCC(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)ccc3c2)[nH]1.

What is the InChIKey of [2-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl] N-methylcarbamate?

The InChIKey is NAVGYPXYCBPNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N8O6/c1-24(2)36(47-41(53)54-4)39(51)49-18-6-8-34(49)38-43-21-31(45-38)26-11-9-25(10-12-26)27-13-14-29-20-30(16-15-28(29)19-27)32-22-44-37(46-32)33-7-5-17-48(33)35(50)23-55-40(52)42-3/h9-16,19-22,24,33-34,36H,5-8,17-18,23H2,1-4H3,(H,42,52)(H,43,45)(H,44,46)(H,47,53).

What are the key properties of [2-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl] N-methylcarbamate?

[2-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl] N-methylcarbamate has a molecular weight of 746.87 g/mol, XLogP of 6.35, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl] N-methylcarbamate is sourced from PubChem (CID 76548835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).