dimethyl 2-[[2-[(5R,7R)-3-acetamidoadamantane-1-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate

C25H30N2O8 — CID 98365558

IUPACdimethyl 2-[[2-[(5R,7R)-3-acetamidoadamantane-1-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(NC(C)=O)(C4)C2)C3)c1
InChIInChI=1S/C25H30N2O8/c1-14(28)27-25-10-15-6-16(11-25)9-24(8-15,13-25)23(32)35-12-20(29)26-19-7-17(21(30)33-2)4-5-18(19)22(31)34-3/h4-5,7,15-16H,6,8-13H2,1-3H3,(H,26,29)(H,27,28)/t15-,16-,24?,25?/m1/s1
InChIKeyDBXHHBQEVLZHEO-KTYQWQPMSA-N
MW486.52 g/mol
LogP2.22
Rot. Bonds7

About dimethyl 2-[[2-[(5R,7R)-3-acetamidoadamantane-1-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[(5R,7R)-3-acetamidoadamantane-1-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 98365558) has the molecular formula C25H30N2O8 and a molecular weight of 486.52 g/mol. Its IUPAC name is dimethyl 2-[[2-[(5R,7R)-3-acetamidoadamantane-1-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[(5R,7R)-3-acetamidoadamantane-1-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID98365558
Molecular FormulaC25H30N2O8
Molecular Weight486.52 g/mol
Exact Mass486.20
IUPAC Namedimethyl 2-[[2-[(5R,7R)-3-acetamidoadamantane-1-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(NC(C)=O)(C4)C2)C3)c1
InChIInChI=1S/C25H30N2O8/c1-14(28)27-25-10-15-6-16(11-25)9-24(8-15,13-25)23(32)35-12-20(29)26-19-7-17(21(30)33-2)4-5-18(19)22(31)34-3/h4-5,7,15-16H,6,8-13H2,1-3H3,(H,26,29)(H,27,28)/t15-,16-,24?,25?/m1/s1
InChIKeyDBXHHBQEVLZHEO-KTYQWQPMSA-N
XLogP2.22
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 2-[[2-[(5R,7R)-3-acetamidoadamantane-1-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

dimethyl 2-[[2-(3-hydroxyadamantane-1-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 3000178
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98215186
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458908
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98365562
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
CID 55328166
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate
CID 98244288
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 2094471
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29351125
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
CID 16544343
dimethyl 2-[[2-(cyclopentanecarbonyloxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 7717656
[2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29345331
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98218993

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[(5R,7R)-3-acetamidoadamantane-1-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[(5R,7R)-3-acetamidoadamantane-1-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate (CID 98365558) is dimethyl 2-[[2-[(5R,7R)-3-acetamidoadamantane-1-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[(5R,7R)-3-acetamidoadamantane-1-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[(5R,7R)-3-acetamidoadamantane-1-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(NC(C)=O)(C4)C2)C3)c1.
What is the InChIKey of dimethyl 2-[[2-[(5R,7R)-3-acetamidoadamantane-1-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is DBXHHBQEVLZHEO-KTYQWQPMSA-N. The full InChI is InChI=1S/C25H30N2O8/c1-14(28)27-25-10-15-6-16(11-25)9-24(8-15,13-25)23(32)35-12-20(29)26-19-7-17(21(30)33-2)4-5-18(19)22(31)34-3/h4-5,7,15-16H,6,8-13H2,1-3H3,(H,26,29)(H,27,28)/t15-,16-,24?,25?/m1/s1.
What are the key properties of dimethyl 2-[[2-[(5R,7R)-3-acetamidoadamantane-1-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[(5R,7R)-3-acetamidoadamantane-1-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 486.52 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[(5R,7R)-3-acetamidoadamantane-1-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 98365558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).