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

C21H29N9O10 — CID 87758433

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]hydrazinyl]methylamino]-4-oxobutanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCC(=O)NCNNC(=O)CCC(=O)OCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C21H29N9O10/c1-14-22-11-18(29(35)36)27(14)7-9-39-20(33)5-3-16(31)24-13-25-26-17(32)4-6-21(34)40-10-8-28-15(2)23-12-19(28)30(37)38/h11-12,25H,3-10,13H2,1-2H3,(H,24,31)(H,26,32)
InChIKeyNQDYJQKQEBWQTO-UHFFFAOYSA-N
MW567.52 g/mol
LogP-0.45
Rot. Bonds17

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

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]hydrazinyl]methylamino]-4-oxobutanoate (PubChem CID 87758433) has the molecular formula C21H29N9O10 and a molecular weight of 567.52 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]hydrazinyl]methylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]hydrazinyl]methylamino]-4-oxobutanoate
PubChem CID87758433
Molecular FormulaC21H29N9O10
Molecular Weight567.52 g/mol
Exact Mass567.20
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]hydrazinyl]methylamino]-4-oxobutanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCC(=O)NCNNC(=O)CCC(=O)OCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C21H29N9O10/c1-14-22-11-18(29(35)36)27(14)7-9-39-20(33)5-3-16(31)24-13-25-26-17(32)4-6-21(34)40-10-8-28-15(2)23-12-19(28)30(37)38/h11-12,25H,3-10,13H2,1-2H3,(H,24,31)(H,26,32)
InChIKeyNQDYJQKQEBWQTO-UHFFFAOYSA-N
XLogP-0.45
TPSA244.75 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[[2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]hydrazinyl]methylamino]-4-oxobutanoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]hydrazinyl]methylamino]-4-oxobutanoate (CID 87758433) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]hydrazinyl]methylamino]-4-oxobutanoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]hydrazinyl]methylamino]-4-oxobutanoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]hydrazinyl]methylamino]-4-oxobutanoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCC(=O)NCNNC(=O)CCC(=O)OCCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]hydrazinyl]methylamino]-4-oxobutanoate?
The InChIKey is NQDYJQKQEBWQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N9O10/c1-14-22-11-18(29(35)36)27(14)7-9-39-20(33)5-3-16(31)24-13-25-26-17(32)4-6-21(34)40-10-8-28-15(2)23-12-19(28)30(37)38/h11-12,25H,3-10,13H2,1-2H3,(H,24,31)(H,26,32).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]hydrazinyl]methylamino]-4-oxobutanoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]hydrazinyl]methylamino]-4-oxobutanoate has a molecular weight of 567.52 g/mol, XLogP of -0.45, 17 rotatable bonds, 3 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-[[2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]hydrazinyl]methylamino]-4-oxobutanoate is sourced from PubChem (CID 87758433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).