methyl N-[1-[2-[6-[4-[2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H52N8O6 — CID 123254579

About methyl N-[1-[2-[6-[4-[2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[6-[4-[2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123254579) has the molecular formula C44H52N8O6 and a molecular weight of 788.95 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[4-[2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[6-[4-[2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123254579
• Molecular Formula: C44H52N8O6
• Molecular Weight: 788.95 g/mol
• Exact Mass: 788.40
• IUPAC Name: methyl N-[1-[2-[6-[4-[2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ccc(C=Cc4ccc5nc(C6CCCN6C(=O)C(NC(=O)CO)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C44H52N8O6/c1-25(2)38(49-37(54)24-53)42(55)51-20-6-8-35(51)40-45-31-18-14-28(22-33(31)47-40)11-10-27-12-15-29(16-13-27)30-17-19-32-34(23-30)48-41(46-32)36-9-7-21-52(36)43(56)39(26(3)4)50-44(57)58-5/h10-19,22-23,25-26,35-36,38-39,53H,6-9,20-21,24H2,1-5H3,(H,45,47)(H,46,48)(H,49,54)(H,50,57)
• InChIKey: SXAQLBMJMFGARJ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.95
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[6-[4-[2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[6-[4-[2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123254579) is methyl N-[1-[2-[6-[4-[2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[6-[4-[2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[6-[4-[2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ccc(C=Cc4ccc5nc(C6CCCN6C(=O)C(NC(=O)CO)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[6-[4-[2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SXAQLBMJMFGARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N8O6/c1-25(2)38(49-37(54)24-53)42(55)51-20-6-8-35(51)40-45-31-18-14-28(22-33(31)47-40)11-10-27-12-15-29(16-13-27)30-17-19-32-34(23-30)48-41(46-32)36-9-7-21-52(36)43(56)39(26(3)4)50-44(57)58-5/h10-19,22-23,25-26,35-36,38-39,53H,6-9,20-21,24H2,1-5H3,(H,45,47)(H,46,48)(H,49,54)(H,50,57).

What are the key properties of methyl N-[1-[2-[6-[4-[2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[6-[4-[2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 788.95 g/mol, XLogP of 6.12, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[6-[4-[2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123254579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).