dimethyl 5-[[4-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylate

C28H24N2O10 — CID 3531275

IUPACdimethyl 5-[[4-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C28H24N2O10/c1-37-25(33)17-9-18(26(34)38-2)12-21(11-17)29-23(31)15-5-7-16(8-6-15)24(32)30-22-13-19(27(35)39-3)10-20(14-22)28(36)40-4/h5-14H,1-4H3,(H,29,31)(H,30,32)
InChIKeyRLZQINXRCVKHGV-UHFFFAOYSA-N
MW548.50 g/mol
LogP3.34
Rot. Bonds8

About dimethyl 5-[[4-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[4-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 3531275) has the molecular formula C28H24N2O10 and a molecular weight of 548.50 g/mol. Its IUPAC name is dimethyl 5-[[4-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[4-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylate
PubChem CID3531275
Molecular FormulaC28H24N2O10
Molecular Weight548.50 g/mol
Exact Mass548.14
IUPAC Namedimethyl 5-[[4-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C28H24N2O10/c1-37-25(33)17-9-18(26(34)38-2)12-21(11-17)29-23(31)15-5-7-16(8-6-15)24(32)30-22-13-19(27(35)39-3)10-20(14-22)28(36)40-4/h5-14H,1-4H3,(H,29,31)(H,30,32)
InChIKeyRLZQINXRCVKHGV-UHFFFAOYSA-N
XLogP3.34
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[4-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[4-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylate (CID 3531275) is dimethyl 5-[[4-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[4-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[4-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)cc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[4-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is RLZQINXRCVKHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O10/c1-37-25(33)17-9-18(26(34)38-2)12-21(11-17)29-23(31)15-5-7-16(8-6-15)24(32)30-22-13-19(27(35)39-3)10-20(14-22)28(36)40-4/h5-14H,1-4H3,(H,29,31)(H,30,32).
What are the key properties of dimethyl 5-[[4-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[4-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 548.50 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[4-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 3531275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).