2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[[2-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-5-oxopentanoyl]hydrazinyl]methylamino]-5-oxopentanoate

C23H33N9O10 — CID 87758504

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[[2-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-5-oxopentanoyl]hydrazinyl]methylamino]-5-oxopentanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCCC(=O)NCNNC(=O)CCCC(=O)OCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C23H33N9O10/c1-16-24-13-20(31(37)38)29(16)9-11-41-22(35)7-3-5-18(33)26-15-27-28-19(34)6-4-8-23(36)42-12-10-30-17(2)25-14-21(30)32(39)40/h13-14,27H,3-12,15H2,1-2H3,(H,26,33)(H,28,34)
InChIKeyUXWXFNWUFKWHGP-UHFFFAOYSA-N
MW595.57 g/mol
LogP0.33
Rot. Bonds19

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[[2-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-5-oxopentanoyl]hydrazinyl]methylamino]-5-oxopentanoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[[2-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-5-oxopentanoyl]hydrazinyl]methylamino]-5-oxopentanoate (PubChem CID 87758504) has the molecular formula C23H33N9O10 and a molecular weight of 595.57 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[[2-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-5-oxopentanoyl]hydrazinyl]methylamino]-5-oxopentanoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[[2-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-5-oxopentanoyl]hydrazinyl]methylamino]-5-oxopentanoate
PubChem CID87758504
Molecular FormulaC23H33N9O10
Molecular Weight595.57 g/mol
Exact Mass595.24
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[[2-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-5-oxopentanoyl]hydrazinyl]methylamino]-5-oxopentanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCCC(=O)NCNNC(=O)CCCC(=O)OCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C23H33N9O10/c1-16-24-13-20(31(37)38)29(16)9-11-41-22(35)7-3-5-18(33)26-15-27-28-19(34)6-4-8-23(36)42-12-10-30-17(2)25-14-21(30)32(39)40/h13-14,27H,3-12,15H2,1-2H3,(H,26,33)(H,28,34)
InChIKeyUXWXFNWUFKWHGP-UHFFFAOYSA-N
XLogP0.33
TPSA244.75 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.57
LogP ≤ 50.33
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 5-[[2-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-5-oxopentanoyl]hydrazinyl]methylamino]-5-oxopentanoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[[2-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-5-oxopentanoyl]hydrazinyl]methylamino]-5-oxopentanoate (CID 87758504) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[[2-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-5-oxopentanoyl]hydrazinyl]methylamino]-5-oxopentanoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[[2-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-5-oxopentanoyl]hydrazinyl]methylamino]-5-oxopentanoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[[2-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-5-oxopentanoyl]hydrazinyl]methylamino]-5-oxopentanoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCCC(=O)NCNNC(=O)CCCC(=O)OCCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[[2-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-5-oxopentanoyl]hydrazinyl]methylamino]-5-oxopentanoate?
The InChIKey is UXWXFNWUFKWHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N9O10/c1-16-24-13-20(31(37)38)29(16)9-11-41-22(35)7-3-5-18(33)26-15-27-28-19(34)6-4-8-23(36)42-12-10-30-17(2)25-14-21(30)32(39)40/h13-14,27H,3-12,15H2,1-2H3,(H,26,33)(H,28,34).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[[2-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-5-oxopentanoyl]hydrazinyl]methylamino]-5-oxopentanoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[[2-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-5-oxopentanoyl]hydrazinyl]methylamino]-5-oxopentanoate has a molecular weight of 595.57 g/mol, XLogP of 0.33, 19 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 5-[[2-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-5-oxopentanoyl]hydrazinyl]methylamino]-5-oxopentanoate is sourced from PubChem (CID 87758504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).