ethyl 2-[(2-ethoxy-2-oxoethyl)-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetate

C35H39N5O7 — CID 23551525

IUPACethyl 2-[(2-ethoxy-2-oxoethyl)-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)C(=O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCCCO)c3ccccc32)cc1
InChIInChI=1S/C35H39N5O7/c1-3-46-32(42)23-37(24-33(43)47-4-2)34(44)26-17-15-25(16-18-26)21-39-29-13-7-8-14-30(29)40(35(39)45)22-31-36-27-11-5-6-12-28(27)38(31)19-9-10-20-41/h5-8,11-18,41H,3-4,9-10,19-24H2,1-2H3
InChIKeyYTLUDUKYWYUTHT-UHFFFAOYSA-N
MW641.72 g/mol
LogP3.59
Rot. Bonds15

About ethyl 2-[(2-ethoxy-2-oxoethyl)-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetate

ethyl 2-[(2-ethoxy-2-oxoethyl)-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetate (PubChem CID 23551525) has the molecular formula C35H39N5O7 and a molecular weight of 641.72 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxy-2-oxoethyl)-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxy-2-oxoethyl)-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetate
PubChem CID23551525
Molecular FormulaC35H39N5O7
Molecular Weight641.72 g/mol
Exact Mass641.28
IUPAC Nameethyl 2-[(2-ethoxy-2-oxoethyl)-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)C(=O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCCCO)c3ccccc32)cc1
InChIInChI=1S/C35H39N5O7/c1-3-46-32(42)23-37(24-33(43)47-4-2)34(44)26-17-15-25(16-18-26)21-39-29-13-7-8-14-30(29)40(35(39)45)22-31-36-27-11-5-6-12-28(27)38(31)19-9-10-20-41/h5-8,11-18,41H,3-4,9-10,19-24H2,1-2H3
InChIKeyYTLUDUKYWYUTHT-UHFFFAOYSA-N
XLogP3.59
TPSA137.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.72
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2-ethoxy-2-oxoethyl)-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetate with MolForge

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Related Compounds

1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(methylsulfanylmethyl)benzimidazol-2-one
CID 23551428
4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide
CID 23551468
4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 23551470
4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 74062106
methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551558
ethyl 2-[2-oxo-3-[[1-[2-(tetrazol-2-yl)ethyl]benzimidazol-2-yl]methyl]benzimidazol-1-yl]acetate
CID 23551517
ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride
CID 162330589
ethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate
CID 71311005
1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzimidazol-2-one
CID 23551414
dimethyl (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioate
CID 59032628
ethyl 4-[2-(fluoromethyl)benzimidazol-1-yl]butanoate
CID 155778339
1-[(4-methylphenyl)methyl]-3-[[1-[2-(tetrazol-1-yl)ethyl]benzimidazol-2-yl]methyl]benzimidazol-2-one
CID 23551371

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetate?
The IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetate (CID 23551525) is ethyl 2-[(2-ethoxy-2-oxoethyl)-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[(2-ethoxy-2-oxoethyl)-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetate?
The canonical SMILES for ethyl 2-[(2-ethoxy-2-oxoethyl)-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetate is CCOC(=O)CN(CC(=O)OCC)C(=O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCCCO)c3ccccc32)cc1.
What is the InChIKey of ethyl 2-[(2-ethoxy-2-oxoethyl)-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetate?
The InChIKey is YTLUDUKYWYUTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O7/c1-3-46-32(42)23-37(24-33(43)47-4-2)34(44)26-17-15-25(16-18-26)21-39-29-13-7-8-14-30(29)40(35(39)45)22-31-36-27-11-5-6-12-28(27)38(31)19-9-10-20-41/h5-8,11-18,41H,3-4,9-10,19-24H2,1-2H3.
What are the key properties of ethyl 2-[(2-ethoxy-2-oxoethyl)-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetate?
ethyl 2-[(2-ethoxy-2-oxoethyl)-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetate has a molecular weight of 641.72 g/mol, XLogP of 3.59, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxy-2-oxoethyl)-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetate is sourced from PubChem (CID 23551525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).