methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C42H48N8O8 — CID 71140349

About methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 71140349) has the molecular formula C42H48N8O8 and a molecular weight of 792.89 g/mol. Its IUPAC name is methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 71140349
• Molecular Formula: C42H48N8O8
• Molecular Weight: 792.89 g/mol
• Exact Mass: 792.36
• IUPAC Name: methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1C(=O)NC(=O)Nc1ccc(-c2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C42H48N8O8/c1-25(2)34(46-41(55)57-3)38(52)49-22-8-12-32(49)36-43-24-31(45-36)28-16-14-26(15-17-28)27-18-20-30(21-19-27)44-40(54)48-37(51)33-13-9-23-50(33)39(53)35(47-42(56)58-4)29-10-6-5-7-11-29/h5-7,10-11,14-21,24-25,32-35H,8-9,12-13,22-23H2,1-4H3,(H,43,45)(H,46,55)(H,47,56)(H2,44,48,51,54)
• InChIKey: HCKBBIKVPPZTQL-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 204.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.89
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 71140349) is methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1C(=O)NC(=O)Nc1ccc(-c2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)cc2)cc1)c1ccccc1.

What is the InChIKey of methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is HCKBBIKVPPZTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N8O8/c1-25(2)34(46-41(55)57-3)38(52)49-22-8-12-32(49)36-43-24-31(45-36)28-16-14-26(15-17-28)27-18-20-30(21-19-27)44-40(54)48-37(51)33-13-9-23-50(33)39(53)35(47-42(56)58-4)29-10-6-5-7-11-29/h5-7,10-11,14-21,24-25,32-35H,8-9,12-13,22-23H2,1-4H3,(H,43,45)(H,46,55)(H,47,56)(H2,44,48,51,54).

What are the key properties of methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 792.89 g/mol, XLogP of 5.52, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 71140349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).