[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate

C22H22N4O12 — CID 16796657

IUPAC[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N4O12/c1-35-17-5-3-13(9-15(17)25(31)32)21(29)37-11-19(27)23-7-8-24-20(28)12-38-22(30)14-4-6-18(36-2)16(10-14)26(33)34/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeySVNNJSOONHSSQT-UHFFFAOYSA-N
MW534.43 g/mol
LogP0.77
Rot. Bonds13

About [2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate

[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate (PubChem CID 16796657) has the molecular formula C22H22N4O12 and a molecular weight of 534.43 g/mol. Its IUPAC name is [2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
PubChem CID16796657
Molecular FormulaC22H22N4O12
Molecular Weight534.43 g/mol
Exact Mass534.12
IUPAC Name[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N4O12/c1-35-17-5-3-13(9-15(17)25(31)32)21(29)37-11-19(27)23-7-8-24-20(28)12-38-22(30)14-4-6-18(36-2)16(10-14)26(33)34/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeySVNNJSOONHSSQT-UHFFFAOYSA-N
XLogP0.77
TPSA215.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.43
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 2562080
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 5038321
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 8708237
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 9290468
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 2631007
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262499
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 27213915
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562569
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2475790
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 7785917
[2-[2-(3-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 4856781
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate (CID 16796657) is [2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The InChIKey is SVNNJSOONHSSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O12/c1-35-17-5-3-13(9-15(17)25(31)32)21(29)37-11-19(27)23-7-8-24-20(28)12-38-22(30)14-4-6-18(36-2)16(10-14)26(33)34/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of [2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate has a molecular weight of 534.43 g/mol, XLogP of 0.77, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 16796657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).