2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamothioylamino]-4-oxobutanoate

C21H26N8O10S — CID 11215374

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamothioylamino]-4-oxobutanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCC(=O)NC(=S)NC(=O)CCC(=O)OCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C21H26N8O10S/c1-13-22-11-17(28(34)35)26(13)7-9-38-19(32)5-3-15(30)24-21(40)25-16(31)4-6-20(33)39-10-8-27-14(2)23-12-18(27)29(36)37/h11-12H,3-10H2,1-2H3,(H2,24,25,30,31,40)
InChIKeyQCTCNEGLLJUUKN-UHFFFAOYSA-N
MW582.55 g/mol
LogP0.38
Rot. Bonds14

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamothioylamino]-4-oxobutanoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 11215374) has the molecular formula C21H26N8O10S and a molecular weight of 582.55 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamothioylamino]-4-oxobutanoate
PubChem CID11215374
Molecular FormulaC21H26N8O10S
Molecular Weight582.55 g/mol
Exact Mass582.15
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamothioylamino]-4-oxobutanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCC(=O)NC(=S)NC(=O)CCC(=O)OCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C21H26N8O10S/c1-13-22-11-17(28(34)35)26(13)7-9-38-19(32)5-3-15(30)24-21(40)25-16(31)4-6-20(33)39-10-8-27-14(2)23-12-18(27)29(36)37/h11-12H,3-10H2,1-2H3,(H2,24,25,30,31,40)
InChIKeyQCTCNEGLLJUUKN-UHFFFAOYSA-N
XLogP0.38
TPSA232.72 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.55
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamothioylamino]-4-oxobutanoate (CID 11215374) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamothioylamino]-4-oxobutanoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCC(=O)NC(=S)NC(=O)CCC(=O)OCCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is QCTCNEGLLJUUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O10S/c1-13-22-11-17(28(34)35)26(13)7-9-38-19(32)5-3-15(30)24-21(40)25-16(31)4-6-20(33)39-10-8-27-14(2)23-12-18(27)29(36)37/h11-12H,3-10H2,1-2H3,(H2,24,25,30,31,40).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamothioylamino]-4-oxobutanoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 582.55 g/mol, XLogP of 0.38, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 11215374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).