methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C48H52N8O6 — CID 76758946

About methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 76758946) has the molecular formula C48H52N8O6 and a molecular weight of 836.99 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 76758946
• Molecular Formula: C48H52N8O6
• Molecular Weight: 836.99 g/mol
• Exact Mass: 836.40
• IUPAC Name: methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)NC(C)C(=O)N1C(c2ccccc2)CCC1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1
• InChI: InChI=1S/C48H52N8O6/c1-28(2)42(54-48(60)62-5)46(58)55-23-9-12-40(55)43-49-27-38(53-43)36-20-19-34-24-33(17-18-35(34)25-36)30-13-15-31(16-14-30)37-26-50-44(52-37)41-22-21-39(32-10-7-6-8-11-32)56(41)45(57)29(3)51-47(59)61-4/h6-8,10-11,13-20,24-29,39-42H,9,12,21-23H2,1-5H3,(H,49,53)(H,50,52)(H,51,59)(H,54,60)
• InChIKey: RCPACCJWVBXYTQ-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.99
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 76758946) is methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)NC(C)C(=O)N1C(c2ccccc2)CCC1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1.

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

The InChIKey is RCPACCJWVBXYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N8O6/c1-28(2)42(54-48(60)62-5)46(58)55-23-9-12-40(55)43-49-27-38(53-43)36-20-19-34-24-33(17-18-35(34)25-36)30-13-15-31(16-14-30)37-26-50-44(52-37)41-22-21-39(32-10-7-6-8-11-32)56(41)45(57)29(3)51-47(59)61-4/h6-8,10-11,13-20,24-29,39-42H,9,12,21-23H2,1-5H3,(H,49,53)(H,50,52)(H,51,59)(H,54,60).

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

methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 836.99 g/mol, XLogP of 8.48, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 76758946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).