methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate

C41H48N10O6 — CID 70937065

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 70937065) has the molecular formula C41H48N10O6 and a molecular weight of 776.90 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 70937065
• Molecular Formula: C41H48N10O6
• Molecular Weight: 776.90 g/mol
• Exact Mass: 776.38
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](Cc1cn(C)cn1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](OC(N)=O)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C41H48N10O6/c1-24(2)35(57-40(42)54)39(53)51-18-6-8-34(51)37-44-21-32(47-37)28-15-11-26(12-16-28)25-9-13-27(14-10-25)31-20-43-36(46-31)33-7-5-17-50(33)38(52)30(48-41(55)56-4)19-29-22-49(3)23-45-29/h9-16,20-24,30,33-35H,5-8,17-19H2,1-4H3,(H2,42,54)(H,43,46)(H,44,47)(H,48,55)/t30-,33-,34-,35-/m0/s1
• InChIKey: HUBXDDIVKLDRRO-RONNFESSSA-N
• XLogP: 5.28
• TPSA: 206.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.90
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate (CID 70937065) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](Cc1cn(C)cn1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](OC(N)=O)C(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is HUBXDDIVKLDRRO-RONNFESSSA-N. The full InChI is InChI=1S/C41H48N10O6/c1-24(2)35(57-40(42)54)39(53)51-18-6-8-34(51)37-44-21-32(47-37)28-15-11-26(12-16-28)25-9-13-27(14-10-25)31-20-43-36(46-31)33-7-5-17-50(33)38(52)30(48-41(55)56-4)19-29-22-49(3)23-45-29/h9-16,20-24,30,33-35H,5-8,17-19H2,1-4H3,(H2,42,54)(H,43,46)(H,44,47)(H,48,55)/t30-,33-,34-,35-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 776.90 g/mol, XLogP of 5.28, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70937065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).