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

C21H27N9O10 — CID 143041917

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[N-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamimidoyl]amino]-4-oxobutanoate
SMILES[H]N=C(NC(=O)CCC(=O)OCCn1c([N+](=O)[O-])cnc1C)NC(=O)CCC(=O)OCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C21H27N9O10/c1-13-23-11-17(29(35)36)27(13)7-9-39-19(33)5-3-15(31)25-21(22)26-16(32)4-6-20(34)40-10-8-28-14(2)24-12-18(28)30(37)38/h11-12H,3-10H2,1-2H3,(H3,22,25,26,31,32)
InChIKeyANEWTYQNTOWVIX-UHFFFAOYSA-N
MW565.50 g/mol
LogP0.03
Rot. Bonds14

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

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[N-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamimidoyl]amino]-4-oxobutanoate (PubChem CID 143041917) has the molecular formula C21H27N9O10 and a molecular weight of 565.50 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[N-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamimidoyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[N-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamimidoyl]amino]-4-oxobutanoate
PubChem CID143041917
Molecular FormulaC21H27N9O10
Molecular Weight565.50 g/mol
Exact Mass565.19
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[N-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamimidoyl]amino]-4-oxobutanoate
SMILES[H]N=C(NC(=O)CCC(=O)OCCn1c([N+](=O)[O-])cnc1C)NC(=O)CCC(=O)OCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C21H27N9O10/c1-13-23-11-17(29(35)36)27(13)7-9-39-19(33)5-3-15(31)25-21(22)26-16(32)4-6-20(34)40-10-8-28-14(2)24-12-18(28)30(37)38/h11-12H,3-10H2,1-2H3,(H3,22,25,26,31,32)
InChIKeyANEWTYQNTOWVIX-UHFFFAOYSA-N
XLogP0.03
TPSA256.57 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.50
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[N-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamimidoyl]amino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[N-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamimidoyl]amino]-4-oxobutanoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[N-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamimidoyl]amino]-4-oxobutanoate (CID 143041917) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[N-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamimidoyl]amino]-4-oxobutanoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[N-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamimidoyl]amino]-4-oxobutanoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[N-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamimidoyl]amino]-4-oxobutanoate is [H]N=C(NC(=O)CCC(=O)OCCn1c([N+](=O)[O-])cnc1C)NC(=O)CCC(=O)OCCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[N-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamimidoyl]amino]-4-oxobutanoate?
The InChIKey is ANEWTYQNTOWVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N9O10/c1-13-23-11-17(29(35)36)27(13)7-9-39-19(33)5-3-15(31)25-21(22)26-16(32)4-6-20(34)40-10-8-28-14(2)24-12-18(28)30(37)38/h11-12H,3-10H2,1-2H3,(H3,22,25,26,31,32).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[N-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamimidoyl]amino]-4-oxobutanoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[N-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamimidoyl]amino]-4-oxobutanoate has a molecular weight of 565.50 g/mol, XLogP of 0.03, 14 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-[[N-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamimidoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 143041917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).