[1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate

C48H66N8O6 — CID 135301315

About [1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate

[1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate (PubChem CID 135301315) has the molecular formula C48H66N8O6 and a molecular weight of 851.11 g/mol. Its IUPAC name is [1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate
• PubChem CID: 135301315
• Molecular Formula: C48H66N8O6
• Molecular Weight: 851.11 g/mol
• Exact Mass: 850.51
• IUPAC Name: [1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)OC(C)(C(=O)N[C@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](NC(=O)C(C)(OC(=O)N(C)C)C5(C)CC5)C(C)(C)C)[nH]4)cc3)cc2)[nH]1)C(C)(C)C)C1(C)CC1
• InChI: InChI=1S/C48H66N8O6/c1-43(2,3)35(53-39(57)47(9,45(7)23-24-45)61-41(59)55(11)12)37-49-27-33(51-37)31-19-15-29(16-20-31)30-17-21-32(22-18-30)34-28-50-38(52-34)36(44(4,5)6)54-40(58)48(10,46(8)25-26-46)62-42(60)56(13)14/h15-22,27-28,35-36H,23-26H2,1-14H3,(H,49,51)(H,50,52)(H,53,57)(H,54,58)/t35-,36-,47?,48?/m1/s1
• InChIKey: ZHIKISYTODPBHX-WJMCAYPYSA-N
• XLogP: 9.05
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.11
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate?

The IUPAC name of [1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate (CID 135301315) is [1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate?

The canonical SMILES for [1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate is CN(C)C(=O)OC(C)(C(=O)N[C@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](NC(=O)C(C)(OC(=O)N(C)C)C5(C)CC5)C(C)(C)C)[nH]4)cc3)cc2)[nH]1)C(C)(C)C)C1(C)CC1.

What is the InChIKey of [1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate?

The InChIKey is ZHIKISYTODPBHX-WJMCAYPYSA-N. The full InChI is InChI=1S/C48H66N8O6/c1-43(2,3)35(53-39(57)47(9,45(7)23-24-45)61-41(59)55(11)12)37-49-27-33(51-37)31-19-15-29(16-20-31)30-17-21-32(22-18-30)34-28-50-38(52-34)36(44(4,5)6)54-40(58)48(10,46(8)25-26-46)62-42(60)56(13)14/h15-22,27-28,35-36H,23-26H2,1-14H3,(H,49,51)(H,50,52)(H,53,57)(H,54,58)/t35-,36-,47?,48?/m1/s1.

What are the key properties of [1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate?

[1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate has a molecular weight of 851.11 g/mol, XLogP of 9.05, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 135301315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).