ethyl (2S)-2-[[3-(5-bromo-2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-6-diazo-5-oxohexanoate

C21H26BrN3O6 — CID 175729759

IUPACethyl (2S)-2-[[3-(5-bromo-2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-6-diazo-5-oxohexanoate
SMILESCCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(Br)C1=O
InChIInChI=1S/C21H26BrN3O6/c1-6-31-20(30)14(8-7-13(26)10-24-23)25-15(27)9-21(4,5)16-11(2)18(28)12(3)17(22)19(16)29/h10,14H,6-9H2,1-5H3,(H,25,27)/t14-/m0/s1
InChIKeyZOHFNXJSEYPWKC-AWEZNQCLSA-N
MW496.36 g/mol
LogP2.24
Rot. Bonds10

About ethyl (2S)-2-[[3-(5-bromo-2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-6-diazo-5-oxohexanoate

ethyl (2S)-2-[[3-(5-bromo-2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-6-diazo-5-oxohexanoate (PubChem CID 175729759) has the molecular formula C21H26BrN3O6 and a molecular weight of 496.36 g/mol. Its IUPAC name is ethyl (2S)-2-[[3-(5-bromo-2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-6-diazo-5-oxohexanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[3-(5-bromo-2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-6-diazo-5-oxohexanoate
PubChem CID175729759
Molecular FormulaC21H26BrN3O6
Molecular Weight496.36 g/mol
Exact Mass495.10
IUPAC Nameethyl (2S)-2-[[3-(5-bromo-2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-6-diazo-5-oxohexanoate
SMILESCCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(Br)C1=O
InChIInChI=1S/C21H26BrN3O6/c1-6-31-20(30)14(8-7-13(26)10-24-23)25-15(27)9-21(4,5)16-11(2)18(28)12(3)17(22)19(16)29/h10,14H,6-9H2,1-5H3,(H,25,27)/t14-/m0/s1
InChIKeyZOHFNXJSEYPWKC-AWEZNQCLSA-N
XLogP2.24
TPSA143.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[3-(5-bromo-2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-6-diazo-5-oxohexanoate?
The IUPAC name of ethyl (2S)-2-[[3-(5-bromo-2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-6-diazo-5-oxohexanoate (CID 175729759) is ethyl (2S)-2-[[3-(5-bromo-2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-6-diazo-5-oxohexanoate.
What is the SMILES notation for ethyl (2S)-2-[[3-(5-bromo-2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-6-diazo-5-oxohexanoate?
The canonical SMILES for ethyl (2S)-2-[[3-(5-bromo-2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-6-diazo-5-oxohexanoate is CCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(Br)C1=O.
What is the InChIKey of ethyl (2S)-2-[[3-(5-bromo-2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-6-diazo-5-oxohexanoate?
The InChIKey is ZOHFNXJSEYPWKC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26BrN3O6/c1-6-31-20(30)14(8-7-13(26)10-24-23)25-15(27)9-21(4,5)16-11(2)18(28)12(3)17(22)19(16)29/h10,14H,6-9H2,1-5H3,(H,25,27)/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-[[3-(5-bromo-2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-6-diazo-5-oxohexanoate?
ethyl (2S)-2-[[3-(5-bromo-2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-6-diazo-5-oxohexanoate has a molecular weight of 496.36 g/mol, XLogP of 2.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[3-(5-bromo-2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]-6-diazo-5-oxohexanoate is sourced from PubChem (CID 175729759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).