dimethyl 5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]benzene-1,3-dicarboxylate

C23H34N2O7 — CID 146223428

IUPACdimethyl 5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)NCCCCCCN(C)C(=O)OC(C)(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C23H34N2O7/c1-23(2,3)32-22(29)25(4)12-10-8-7-9-11-24-19(26)16-13-17(20(27)30-5)15-18(14-16)21(28)31-6/h13-15H,7-12H2,1-6H3,(H,24,26)
InChIKeyVAEYJZZPBQIQTR-UHFFFAOYSA-N
MW450.53 g/mol
LogP3.42
Rot. Bonds10

About dimethyl 5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]benzene-1,3-dicarboxylate

dimethyl 5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]benzene-1,3-dicarboxylate (PubChem CID 146223428) has the molecular formula C23H34N2O7 and a molecular weight of 450.53 g/mol. Its IUPAC name is dimethyl 5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]benzene-1,3-dicarboxylate
PubChem CID146223428
Molecular FormulaC23H34N2O7
Molecular Weight450.53 g/mol
Exact Mass450.24
IUPAC Namedimethyl 5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)NCCCCCCN(C)C(=O)OC(C)(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C23H34N2O7/c1-23(2,3)32-22(29)25(4)12-10-8-7-9-11-24-19(26)16-13-17(20(27)30-5)15-18(14-16)21(28)31-6/h13-15H,7-12H2,1-6H3,(H,24,26)
InChIKeyVAEYJZZPBQIQTR-UHFFFAOYSA-N
XLogP3.42
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate
CID 146312405
tert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate
CID 47028678
dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate
CID 102004963
methyl 3,5-bis[3-[[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]propoxy]benzoate;molecular hydrogen
CID 142065035
tert-butyl N-(9-bromononyl)-N-methylcarbamate
CID 166638484
methyl 8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octanoate
CID 139703112
tert-butyl N-[4-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]butyl]-N-methylcarbamate
CID 87855894
dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate
CID 101095133
tert-butyl N-methyl-N-[4-(propan-2-ylamino)butyl]carbamate
CID 58244816
tert-butyl N-[3-(hexylamino)propyl]-N-methylcarbamate
CID 107242003
methyl 3-(hexylcarbamoyl)-5-nitrobenzoate
CID 3522987
dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
CID 58604122

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]benzene-1,3-dicarboxylate (CID 146223428) is dimethyl 5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)NCCCCCCN(C)C(=O)OC(C)(C)C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]benzene-1,3-dicarboxylate?
The InChIKey is VAEYJZZPBQIQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O7/c1-23(2,3)32-22(29)25(4)12-10-8-7-9-11-24-19(26)16-13-17(20(27)30-5)15-18(14-16)21(28)31-6/h13-15H,7-12H2,1-6H3,(H,24,26).
What are the key properties of dimethyl 5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]benzene-1,3-dicarboxylate?
dimethyl 5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]benzene-1,3-dicarboxylate has a molecular weight of 450.53 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 146223428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).