2-(dihydroxyamino)oxyethylsulfanylmethyl 4-[[2-butyl-5-[(E)-3-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxy]-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoate

C30H40N4O10S3 — CID 89302003

IUPAC2-(dihydroxyamino)oxyethylsulfanylmethyl 4-[[2-butyl-5-[(E)-3-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxy]-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)OCCSCCON(O)O)n1Cc1ccc(C(=O)OCSCCON(O)O)cc1
InChIInChI=1S/C30H40N4O10S3/c1-2-3-6-28-31-20-26(18-25(19-27-5-4-14-47-27)30(36)41-11-15-45-16-12-43-33(37)38)32(28)21-23-7-9-24(10-8-23)29(35)42-22-46-17-13-44-34(39)40/h4-5,7-10,14,18,20,37-40H,2-3,6,11-13,15-17,19,21-22H2,1H3/b25-18+
InChIKeyRNNFIIQOZJKLCQ-XIEYBQDHSA-N
MW712.87 g/mol
LogP5.11
Rot. Bonds23

About 2-(dihydroxyamino)oxyethylsulfanylmethyl 4-[[2-butyl-5-[(E)-3-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxy]-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoate

2-(dihydroxyamino)oxyethylsulfanylmethyl 4-[[2-butyl-5-[(E)-3-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxy]-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoate (PubChem CID 89302003) has the molecular formula C30H40N4O10S3 and a molecular weight of 712.87 g/mol. Its IUPAC name is 2-(dihydroxyamino)oxyethylsulfanylmethyl 4-[[2-butyl-5-[(E)-3-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxy]-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Name2-(dihydroxyamino)oxyethylsulfanylmethyl 4-[[2-butyl-5-[(E)-3-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxy]-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoate
PubChem CID89302003
Molecular FormulaC30H40N4O10S3
Molecular Weight712.87 g/mol
Exact Mass712.19
IUPAC Name2-(dihydroxyamino)oxyethylsulfanylmethyl 4-[[2-butyl-5-[(E)-3-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxy]-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)OCCSCCON(O)O)n1Cc1ccc(C(=O)OCSCCON(O)O)cc1
InChIInChI=1S/C30H40N4O10S3/c1-2-3-6-28-31-20-26(18-25(19-27-5-4-14-47-27)30(36)41-11-15-45-16-12-43-33(37)38)32(28)21-23-7-9-24(10-8-23)29(35)42-22-46-17-13-44-34(39)40/h4-5,7-10,14,18,20,37-40H,2-3,6,11-13,15-17,19,21-22H2,1H3/b25-18+
InChIKeyRNNFIIQOZJKLCQ-XIEYBQDHSA-N
XLogP5.11
TPSA176.28 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.87
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(dihydroxyamino)oxyethylsulfanylmethyl 4-[[2-butyl-5-[(E)-3-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxy]-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate
CID 86746551
methyl 3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
CID 54360833
(E)-3-[2-butyl-3-[(5-methoxycarbonyl-2-pyridinyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 67780339
4-[[2-butyl-5-[(E)-3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]naphthalene-1-carboxylic acid
CID 10368774
3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 54150493
(E)-3-[2-butyl-3-[(5-methoxycarbonylthiophen-2-yl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 67780324
(E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 67849095
4-[[5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid;ethane
CID 143021647
2-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-6-hydroxybenzoic acid
CID 67887555
3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-chlorobenzoic acid
CID 19780298
4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]-dideuteriomethyl]-2,3,5,6-tetradeuteriobenzoic acid;hydrochloride
CID 119090982
methyl (E)-3-[3-[2-(1-adamantyl)ethyl]-2-butylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
CID 19936747

Frequently Asked Questions

What is the IUPAC name of 2-(dihydroxyamino)oxyethylsulfanylmethyl 4-[[2-butyl-5-[(E)-3-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxy]-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoate?
The IUPAC name of 2-(dihydroxyamino)oxyethylsulfanylmethyl 4-[[2-butyl-5-[(E)-3-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxy]-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoate (CID 89302003) is 2-(dihydroxyamino)oxyethylsulfanylmethyl 4-[[2-butyl-5-[(E)-3-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxy]-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for 2-(dihydroxyamino)oxyethylsulfanylmethyl 4-[[2-butyl-5-[(E)-3-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxy]-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for 2-(dihydroxyamino)oxyethylsulfanylmethyl 4-[[2-butyl-5-[(E)-3-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxy]-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoate is CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)OCCSCCON(O)O)n1Cc1ccc(C(=O)OCSCCON(O)O)cc1.
What is the InChIKey of 2-(dihydroxyamino)oxyethylsulfanylmethyl 4-[[2-butyl-5-[(E)-3-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxy]-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is RNNFIIQOZJKLCQ-XIEYBQDHSA-N. The full InChI is InChI=1S/C30H40N4O10S3/c1-2-3-6-28-31-20-26(18-25(19-27-5-4-14-47-27)30(36)41-11-15-45-16-12-43-33(37)38)32(28)21-23-7-9-24(10-8-23)29(35)42-22-46-17-13-44-34(39)40/h4-5,7-10,14,18,20,37-40H,2-3,6,11-13,15-17,19,21-22H2,1H3/b25-18+.
What are the key properties of 2-(dihydroxyamino)oxyethylsulfanylmethyl 4-[[2-butyl-5-[(E)-3-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxy]-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoate?
2-(dihydroxyamino)oxyethylsulfanylmethyl 4-[[2-butyl-5-[(E)-3-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxy]-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 712.87 g/mol, XLogP of 5.11, 23 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dihydroxyamino)oxyethylsulfanylmethyl 4-[[2-butyl-5-[(E)-3-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxy]-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 89302003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).