methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(2-methoxyethoxy)phenyl]-2-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C50H64N8O10 — CID 56948175

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(2-methoxyethoxy)phenyl]-2-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(2-methoxyethoxy)phenyl]-2-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 56948175) has the molecular formula C50H64N8O10 and a molecular weight of 937.11 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(2-methoxyethoxy)phenyl]-2-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(2-methoxyethoxy)phenyl]-2-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 56948175
• Molecular Formula: C50H64N8O10
• Molecular Weight: 937.11 g/mol
• Exact Mass: 936.47
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(2-methoxyethoxy)phenyl]-2-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COCCOc1cc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)c(OCCOC)c2)ccc1-c1ccc2nc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c2c1
• InChI: InChI=1S/C50H64N8O10/c1-29(2)43(55-49(61)65-7)47(59)57-19-9-11-39(57)45-51-28-38(54-45)35-17-14-32(27-42(35)68-24-22-64-6)31-13-16-34(41(26-31)67-23-21-63-5)33-15-18-36-37(25-33)53-46(52-36)40-12-10-20-58(40)48(60)44(30(3)4)56-50(62)66-8/h13-18,25-30,39-40,43-44H,9-12,19-24H2,1-8H3,(H,51,54)(H,52,53)(H,55,61)(H,56,62)/t39-,40-,43-,44-/m0/s1
• InChIKey: VHEFZQIUXVIYQE-QDPHNKLRSA-N
• XLogP: 7.43
• TPSA: 211.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.11
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(2-methoxyethoxy)phenyl]-2-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(2-methoxyethoxy)phenyl]-2-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 56948175) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(2-methoxyethoxy)phenyl]-2-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(2-methoxyethoxy)phenyl]-2-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(2-methoxyethoxy)phenyl]-2-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COCCOc1cc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)c(OCCOC)c2)ccc1-c1ccc2nc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c2c1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(2-methoxyethoxy)phenyl]-2-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VHEFZQIUXVIYQE-QDPHNKLRSA-N. The full InChI is InChI=1S/C50H64N8O10/c1-29(2)43(55-49(61)65-7)47(59)57-19-9-11-39(57)45-51-28-38(54-45)35-17-14-32(27-42(35)68-24-22-64-6)31-13-16-34(41(26-31)67-23-21-63-5)33-15-18-36-37(25-33)53-46(52-36)40-12-10-20-58(40)48(60)44(30(3)4)56-50(62)66-8/h13-18,25-30,39-40,43-44H,9-12,19-24H2,1-8H3,(H,51,54)(H,52,53)(H,55,61)(H,56,62)/t39-,40-,43-,44-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(2-methoxyethoxy)phenyl]-2-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(2-methoxyethoxy)phenyl]-2-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 937.11 g/mol, XLogP of 7.43, 19 rotatable bonds, 4 hydrogen bond donors, and 12 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-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(2-methoxyethoxy)phenyl]-2-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56948175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).