2-[[2-[2-[2-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]phenoxy]ethoxy]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;ethane

C38H38N10O8 — CID 158207073

IUPAC2-[[2-[2-[2-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]phenoxy]ethoxy]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;ethane
SMILESCC.CC(=O)C(/N=N/c1ccccc1OCCOc1ccccc1/N=N/C(C(C)=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C36H32N10O8.C2H6/c1-19(47)31(33(49)37-21-11-13-23-27(17-21)41-35(51)39-23)45-43-25-7-3-5-9-29(25)53-15-16-54-30-10-6-4-8-26(30)44-46-32(20(2)48)34(50)38-22-12-14-24-28(18-22)42-36(52)40-24;1-2/h3-14,17-18,31-32H,15-16H2,1-2H3,(H,37,49)(H,38,50)(H2,39,41,51)(H2,40,42,52);1-2H3/b45-43+,46-44+;
InChIKeyGBPWKTVVENUMFB-YIVWTCFJSA-N
MW762.78 g/mol
LogP5.87
Rot. Bonds15

About 2-[[2-[2-[2-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]phenoxy]ethoxy]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;ethane

2-[[2-[2-[2-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]phenoxy]ethoxy]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;ethane (PubChem CID 158207073) has the molecular formula C38H38N10O8 and a molecular weight of 762.78 g/mol. Its IUPAC name is 2-[[2-[2-[2-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]phenoxy]ethoxy]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;ethane.

Molecular Properties

Compound Name2-[[2-[2-[2-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]phenoxy]ethoxy]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;ethane
PubChem CID158207073
Molecular FormulaC38H38N10O8
Molecular Weight762.78 g/mol
Exact Mass762.29
IUPAC Name2-[[2-[2-[2-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]phenoxy]ethoxy]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;ethane
SMILESCC.CC(=O)C(/N=N/c1ccccc1OCCOc1ccccc1/N=N/C(C(C)=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C36H32N10O8.C2H6/c1-19(47)31(33(49)37-21-11-13-23-27(17-21)41-35(51)39-23)45-43-25-7-3-5-9-29(25)53-15-16-54-30-10-6-4-8-26(30)44-46-32(20(2)48)34(50)38-22-12-14-24-28(18-22)42-36(52)40-24;1-2/h3-14,17-18,31-32H,15-16H2,1-2H3,(H,37,49)(H,38,50)(H2,39,41,51)(H2,40,42,52);1-2H3/b45-43+,46-44+;
InChIKeyGBPWKTVVENUMFB-YIVWTCFJSA-N
XLogP5.87
TPSA257.54 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500762.78
LogP ≤ 55.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[[2-[2-[2-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]phenoxy]ethoxy]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;ethane with MolForge

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Related Compounds

2-[(4-aminophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 147667373
(2R)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 76962189
2-methyl-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-phenylpropanamide
CID 20603495
8-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid
CID 88910027
(2R)-2-(2-methoxyanilino)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 9274065
diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]propanedioate
CID 121329545
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]-[(1S)-1-phenylethyl]azanium
CID 9248740
3-amino-2-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 62670322
2-amino-5-methoxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanamide
CID 81082977
(2R)-2-(4-fluorophenoxy)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 26700139
benzyl-methyl-[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]azanium
CID 9274719
2-ethylsulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 24624741

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[2-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]phenoxy]ethoxy]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;ethane?
The IUPAC name of 2-[[2-[2-[2-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]phenoxy]ethoxy]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;ethane (CID 158207073) is 2-[[2-[2-[2-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]phenoxy]ethoxy]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;ethane.
What is the SMILES notation for 2-[[2-[2-[2-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]phenoxy]ethoxy]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;ethane?
The canonical SMILES for 2-[[2-[2-[2-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]phenoxy]ethoxy]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;ethane is CC.CC(=O)C(/N=N/c1ccccc1OCCOc1ccccc1/N=N/C(C(C)=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 2-[[2-[2-[2-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]phenoxy]ethoxy]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;ethane?
The InChIKey is GBPWKTVVENUMFB-YIVWTCFJSA-N. The full InChI is InChI=1S/C36H32N10O8.C2H6/c1-19(47)31(33(49)37-21-11-13-23-27(17-21)41-35(51)39-23)45-43-25-7-3-5-9-29(25)53-15-16-54-30-10-6-4-8-26(30)44-46-32(20(2)48)34(50)38-22-12-14-24-28(18-22)42-36(52)40-24;1-2/h3-14,17-18,31-32H,15-16H2,1-2H3,(H,37,49)(H,38,50)(H2,39,41,51)(H2,40,42,52);1-2H3/b45-43+,46-44+;.
What are the key properties of 2-[[2-[2-[2-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]phenoxy]ethoxy]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;ethane?
2-[[2-[2-[2-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]phenoxy]ethoxy]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;ethane has a molecular weight of 762.78 g/mol, XLogP of 5.87, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[2-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]phenoxy]ethoxy]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;ethane is sourced from PubChem (CID 158207073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).