4-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(4-hydroxybutylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid

C18H30N4O6 — CID 155625648

IUPAC4-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(4-hydroxybutylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCN(CCNCCCCO)CCN1C(=O)C=CC1=O
InChIInChI=1S/C18H30N4O6/c23-14-2-1-7-19-8-10-21(11-9-20-15(24)3-6-18(27)28)12-13-22-16(25)4-5-17(22)26/h4-5,19,23H,1-3,6-14H2,(H,20,24)(H,27,28)
InChIKeyVIQNEINCXBXAHJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP-1.44
Rot. Bonds16

About 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(4-hydroxybutylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid

4-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(4-hydroxybutylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid (PubChem CID 155625648) has the molecular formula C18H30N4O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(4-hydroxybutylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(4-hydroxybutylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid
PubChem CID155625648
Molecular FormulaC18H30N4O6
Molecular Weight398.46 g/mol
Exact Mass398.22
IUPAC Name4-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(4-hydroxybutylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCN(CCNCCCCO)CCN1C(=O)C=CC1=O
InChIInChI=1S/C18H30N4O6/c23-14-2-1-7-19-8-10-21(11-9-20-15(24)3-6-18(27)28)12-13-22-16(25)4-5-17(22)26/h4-5,19,23H,1-3,6-14H2,(H,20,24)(H,27,28)
InChIKeyVIQNEINCXBXAHJ-UHFFFAOYSA-N
XLogP-1.44
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 5-1.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(4-hydroxybutylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(4-hydroxybutylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid (CID 155625648) is 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(4-hydroxybutylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(4-hydroxybutylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(4-hydroxybutylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCN(CCNCCCCO)CCN1C(=O)C=CC1=O.
What is the InChIKey of 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(4-hydroxybutylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid?
The InChIKey is VIQNEINCXBXAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O6/c23-14-2-1-7-19-8-10-21(11-9-20-15(24)3-6-18(27)28)12-13-22-16(25)4-5-17(22)26/h4-5,19,23H,1-3,6-14H2,(H,20,24)(H,27,28).
What are the key properties of 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(4-hydroxybutylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid?
4-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(4-hydroxybutylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid has a molecular weight of 398.46 g/mol, XLogP of -1.44, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(4-hydroxybutylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 155625648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).