methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate

C21H22N4O8 — CID 2787063

IUPACmethyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate
SMILESCOC(=O)C(CCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N4O8/c1-33-21(28)18(23-20(27)15-7-11-17(12-8-15)25(31)32)4-2-3-13-22-19(26)14-5-9-16(10-6-14)24(29)30/h5-12,18H,2-4,13H2,1H3,(H,22,26)(H,23,27)
InChIKeyWHJBDEUJUMNSJS-UHFFFAOYSA-N
MW458.43 g/mol
LogP2.37
Rot. Bonds11

About methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate

methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate (PubChem CID 2787063) has the molecular formula C21H22N4O8 and a molecular weight of 458.43 g/mol. Its IUPAC name is methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate
PubChem CID2787063
Molecular FormulaC21H22N4O8
Molecular Weight458.43 g/mol
Exact Mass458.14
IUPAC Namemethyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate
SMILESCOC(=O)C(CCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N4O8/c1-33-21(28)18(23-20(27)15-7-11-17(12-8-15)25(31)32)4-2-3-13-22-19(26)14-5-9-16(10-6-14)24(29)30/h5-12,18H,2-4,13H2,1H3,(H,22,26)(H,23,27)
InChIKeyWHJBDEUJUMNSJS-UHFFFAOYSA-N
XLogP2.37
TPSA170.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate?
The IUPAC name of methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate (CID 2787063) is methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate.
What is the SMILES notation for methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate?
The canonical SMILES for methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate is COC(=O)C(CCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate?
The InChIKey is WHJBDEUJUMNSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O8/c1-33-21(28)18(23-20(27)15-7-11-17(12-8-15)25(31)32)4-2-3-13-22-19(26)14-5-9-16(10-6-14)24(29)30/h5-12,18H,2-4,13H2,1H3,(H,22,26)(H,23,27).
What are the key properties of methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate?
methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate has a molecular weight of 458.43 g/mol, XLogP of 2.37, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate is sourced from PubChem (CID 2787063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).