[6-[1-[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-3-(4-methoxybutyl)-1,2-dihydrobenzimidazol-2-yl]carbamoyloxy]-3-oxo-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

C44H40N8O8 — CID 69270079

IUPAC[6-[1-[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-3-(4-methoxybutyl)-1,2-dihydrobenzimidazol-2-yl]carbamoyloxy]-3-oxo-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESCOCCCCN1c2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2NC1NC(=O)OC1(c2ccc3nc(NC(=O)O)[nH]c3c2)NC(=O)c2ccccc21
InChIInChI=1S/C44H40N8O8/c1-59-22-10-9-21-51-36-24-28(44(58)32-16-8-6-14-30(32)38(54)52(44)25-26-11-3-2-4-12-26)18-20-34(36)47-40(51)49-42(57)60-43(31-15-7-5-13-29(31)37(53)50-43)27-17-19-33-35(23-27)46-39(45-33)48-41(55)56/h2-8,11-20,23-24,40,47,58H,9-10,21-22,25H2,1H3,(H,49,57)(H,50,53)(H,55,56)(H2,45,46,48)
InChIKeyYOZBPAXGSZEMRC-UHFFFAOYSA-N
MW808.85 g/mol
LogP5.82
Rot. Bonds12

About [6-[1-[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-3-(4-methoxybutyl)-1,2-dihydrobenzimidazol-2-yl]carbamoyloxy]-3-oxo-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

[6-[1-[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-3-(4-methoxybutyl)-1,2-dihydrobenzimidazol-2-yl]carbamoyloxy]-3-oxo-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 69270079) has the molecular formula C44H40N8O8 and a molecular weight of 808.85 g/mol. Its IUPAC name is [6-[1-[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-3-(4-methoxybutyl)-1,2-dihydrobenzimidazol-2-yl]carbamoyloxy]-3-oxo-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-[1-[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-3-(4-methoxybutyl)-1,2-dihydrobenzimidazol-2-yl]carbamoyloxy]-3-oxo-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
PubChem CID69270079
Molecular FormulaC44H40N8O8
Molecular Weight808.85 g/mol
Exact Mass808.30
IUPAC Name[6-[1-[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-3-(4-methoxybutyl)-1,2-dihydrobenzimidazol-2-yl]carbamoyloxy]-3-oxo-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESCOCCCCN1c2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2NC1NC(=O)OC1(c2ccc3nc(NC(=O)O)[nH]c3c2)NC(=O)c2ccccc21
InChIInChI=1S/C44H40N8O8/c1-59-22-10-9-21-51-36-24-28(44(58)32-16-8-6-14-30(32)38(54)52(44)25-26-11-3-2-4-12-26)18-20-34(36)47-40(51)49-42(57)60-43(31-15-7-5-13-29(31)37(53)50-43)27-17-19-33-35(23-27)46-39(45-33)48-41(55)56/h2-8,11-20,23-24,40,47,58H,9-10,21-22,25H2,1H3,(H,49,57)(H,50,53)(H,55,56)(H2,45,46,48)
InChIKeyYOZBPAXGSZEMRC-UHFFFAOYSA-N
XLogP5.82
TPSA210.48 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.85
LogP ≤ 55.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [6-[1-[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-3-(4-methoxybutyl)-1,2-dihydrobenzimidazol-2-yl]carbamoyloxy]-3-oxo-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[1-[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-3-(4-methoxybutyl)-1,2-dihydrobenzimidazol-2-yl]carbamoyloxy]-3-oxo-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of [6-[1-[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-3-(4-methoxybutyl)-1,2-dihydrobenzimidazol-2-yl]carbamoyloxy]-3-oxo-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (CID 69270079) is [6-[1-[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-3-(4-methoxybutyl)-1,2-dihydrobenzimidazol-2-yl]carbamoyloxy]-3-oxo-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [6-[1-[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-3-(4-methoxybutyl)-1,2-dihydrobenzimidazol-2-yl]carbamoyloxy]-3-oxo-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [6-[1-[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-3-(4-methoxybutyl)-1,2-dihydrobenzimidazol-2-yl]carbamoyloxy]-3-oxo-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is COCCCCN1c2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2NC1NC(=O)OC1(c2ccc3nc(NC(=O)O)[nH]c3c2)NC(=O)c2ccccc21.
What is the InChIKey of [6-[1-[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-3-(4-methoxybutyl)-1,2-dihydrobenzimidazol-2-yl]carbamoyloxy]-3-oxo-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is YOZBPAXGSZEMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N8O8/c1-59-22-10-9-21-51-36-24-28(44(58)32-16-8-6-14-30(32)38(54)52(44)25-26-11-3-2-4-12-26)18-20-34(36)47-40(51)49-42(57)60-43(31-15-7-5-13-29(31)37(53)50-43)27-17-19-33-35(23-27)46-39(45-33)48-41(55)56/h2-8,11-20,23-24,40,47,58H,9-10,21-22,25H2,1H3,(H,49,57)(H,50,53)(H,55,56)(H2,45,46,48).
What are the key properties of [6-[1-[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-3-(4-methoxybutyl)-1,2-dihydrobenzimidazol-2-yl]carbamoyloxy]-3-oxo-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
[6-[1-[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-3-(4-methoxybutyl)-1,2-dihydrobenzimidazol-2-yl]carbamoyloxy]-3-oxo-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 808.85 g/mol, XLogP of 5.82, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-3-(4-methoxybutyl)-1,2-dihydrobenzimidazol-2-yl]carbamoyloxy]-3-oxo-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 69270079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).