diethyl 2-(benzylamino)-5-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propylamino]benzene-1,4-dicarboxylate

C29H34N4O7 — CID 164683265

IUPACdiethyl 2-(benzylamino)-5-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propylamino]benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(NCc2ccccc2)c(C(=O)OCC)cc1NCCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C29H34N4O7/c1-3-39-28(37)21-18-24(32-19-20-9-6-5-7-10-20)22(29(38)40-4-2)17-23(21)30-14-8-15-31-25(34)13-16-33-26(35)11-12-27(33)36/h5-7,9-12,17-18,30,32H,3-4,8,13-16,19H2,1-2H3,(H,31,34)
InChIKeyTYUDLVSFCQDTFL-UHFFFAOYSA-N
MW550.61 g/mol
LogP2.89
Rot. Bonds15

About diethyl 2-(benzylamino)-5-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propylamino]benzene-1,4-dicarboxylate

diethyl 2-(benzylamino)-5-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propylamino]benzene-1,4-dicarboxylate (PubChem CID 164683265) has the molecular formula C29H34N4O7 and a molecular weight of 550.61 g/mol. Its IUPAC name is diethyl 2-(benzylamino)-5-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propylamino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(benzylamino)-5-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propylamino]benzene-1,4-dicarboxylate
PubChem CID164683265
Molecular FormulaC29H34N4O7
Molecular Weight550.61 g/mol
Exact Mass550.24
IUPAC Namediethyl 2-(benzylamino)-5-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propylamino]benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(NCc2ccccc2)c(C(=O)OCC)cc1NCCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C29H34N4O7/c1-3-39-28(37)21-18-24(32-19-20-9-6-5-7-10-20)22(29(38)40-4-2)17-23(21)30-14-8-15-31-25(34)13-16-33-26(35)11-12-27(33)36/h5-7,9-12,17-18,30,32H,3-4,8,13-16,19H2,1-2H3,(H,31,34)
InChIKeyTYUDLVSFCQDTFL-UHFFFAOYSA-N
XLogP2.89
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(benzylamino)-5-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propylamino]benzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2-(benzylamino)-5-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propylamino]benzene-1,4-dicarboxylate (CID 164683265) is diethyl 2-(benzylamino)-5-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propylamino]benzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2-(benzylamino)-5-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propylamino]benzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2-(benzylamino)-5-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propylamino]benzene-1,4-dicarboxylate is CCOC(=O)c1cc(NCc2ccccc2)c(C(=O)OCC)cc1NCCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of diethyl 2-(benzylamino)-5-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propylamino]benzene-1,4-dicarboxylate?
The InChIKey is TYUDLVSFCQDTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O7/c1-3-39-28(37)21-18-24(32-19-20-9-6-5-7-10-20)22(29(38)40-4-2)17-23(21)30-14-8-15-31-25(34)13-16-33-26(35)11-12-27(33)36/h5-7,9-12,17-18,30,32H,3-4,8,13-16,19H2,1-2H3,(H,31,34).
What are the key properties of diethyl 2-(benzylamino)-5-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propylamino]benzene-1,4-dicarboxylate?
diethyl 2-(benzylamino)-5-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propylamino]benzene-1,4-dicarboxylate has a molecular weight of 550.61 g/mol, XLogP of 2.89, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(benzylamino)-5-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propylamino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 164683265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).