4,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]heptanedioic acid

C25H32N4O10 — CID 70958656

IUPAC4,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]heptanedioic acid
SMILESO=C(O)CCC(CCNC(=O)CCN1C(=O)C=CC1=O)(CCNC(=O)CCN1C(=O)C=CC1=O)CCC(=O)O
InChIInChI=1S/C25H32N4O10/c30-17(7-15-28-19(32)1-2-20(28)33)26-13-11-25(9-5-23(36)37,10-6-24(38)39)12-14-27-18(31)8-16-29-21(34)3-4-22(29)35/h1-4H,5-16H2,(H,26,30)(H,27,31)(H,36,37)(H,38,39)
InChIKeyMONGIDVDTQPILR-UHFFFAOYSA-N
MW548.55 g/mol
LogP-0.65
Rot. Bonds18

About 4,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]heptanedioic acid

4,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]heptanedioic acid (PubChem CID 70958656) has the molecular formula C25H32N4O10 and a molecular weight of 548.55 g/mol. Its IUPAC name is 4,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]heptanedioic acid.

Molecular Properties

Compound Name4,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]heptanedioic acid
PubChem CID70958656
Molecular FormulaC25H32N4O10
Molecular Weight548.55 g/mol
Exact Mass548.21
IUPAC Name4,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]heptanedioic acid
SMILESO=C(O)CCC(CCNC(=O)CCN1C(=O)C=CC1=O)(CCNC(=O)CCN1C(=O)C=CC1=O)CCC(=O)O
InChIInChI=1S/C25H32N4O10/c30-17(7-15-28-19(32)1-2-20(28)33)26-13-11-25(9-5-23(36)37,10-6-24(38)39)12-14-27-18(31)8-16-29-21(34)3-4-22(29)35/h1-4H,5-16H2,(H,26,30)(H,27,31)(H,36,37)(H,38,39)
InChIKeyMONGIDVDTQPILR-UHFFFAOYSA-N
XLogP-0.65
TPSA207.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.55
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]heptanedioic acid?
The IUPAC name of 4,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]heptanedioic acid (CID 70958656) is 4,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]heptanedioic acid.
What is the SMILES notation for 4,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]heptanedioic acid?
The canonical SMILES for 4,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]heptanedioic acid is O=C(O)CCC(CCNC(=O)CCN1C(=O)C=CC1=O)(CCNC(=O)CCN1C(=O)C=CC1=O)CCC(=O)O.
What is the InChIKey of 4,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]heptanedioic acid?
The InChIKey is MONGIDVDTQPILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O10/c30-17(7-15-28-19(32)1-2-20(28)33)26-13-11-25(9-5-23(36)37,10-6-24(38)39)12-14-27-18(31)8-16-29-21(34)3-4-22(29)35/h1-4H,5-16H2,(H,26,30)(H,27,31)(H,36,37)(H,38,39).
What are the key properties of 4,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]heptanedioic acid?
4,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]heptanedioic acid has a molecular weight of 548.55 g/mol, XLogP of -0.65, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]heptanedioic acid is sourced from PubChem (CID 70958656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).