5-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-[(2,5-dioxopyrrol-1-yl)methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid

C21H25N3O8 — CID 145195687

IUPAC5-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-[(2,5-dioxopyrrol-1-yl)methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid
SMILESCN(CC(CCCC(=O)O)(CN1C(=O)C=CC1=O)CN1C(=O)CCC1=O)C(=O)/C=C\C=O
InChIInChI=1S/C21H25N3O8/c1-22(15(26)4-3-11-25)12-21(10-2-5-20(31)32,13-23-16(27)6-7-17(23)28)14-24-18(29)8-9-19(24)30/h3-4,6-7,11H,2,5,8-10,12-14H2,1H3,(H,31,32)/b4-3-
InChIKeyAQVJPDNGCWIHEZ-ARJAWSKDSA-N
MW447.44 g/mol
LogP-0.48
Rot. Bonds12

About 5-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-[(2,5-dioxopyrrol-1-yl)methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid

5-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-[(2,5-dioxopyrrol-1-yl)methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid (PubChem CID 145195687) has the molecular formula C21H25N3O8 and a molecular weight of 447.44 g/mol. Its IUPAC name is 5-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-[(2,5-dioxopyrrol-1-yl)methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name5-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-[(2,5-dioxopyrrol-1-yl)methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid
PubChem CID145195687
Molecular FormulaC21H25N3O8
Molecular Weight447.44 g/mol
Exact Mass447.16
IUPAC Name5-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-[(2,5-dioxopyrrol-1-yl)methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid
SMILESCN(CC(CCCC(=O)O)(CN1C(=O)C=CC1=O)CN1C(=O)CCC1=O)C(=O)/C=C\C=O
InChIInChI=1S/C21H25N3O8/c1-22(15(26)4-3-11-25)12-21(10-2-5-20(31)32,13-23-16(27)6-7-17(23)28)14-24-18(29)8-9-19(24)30/h3-4,6-7,11H,2,5,8-10,12-14H2,1H3,(H,31,32)/b4-3-
InChIKeyAQVJPDNGCWIHEZ-ARJAWSKDSA-N
XLogP-0.48
TPSA149.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-[(2,5-dioxopyrrol-1-yl)methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid?
The IUPAC name of 5-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-[(2,5-dioxopyrrol-1-yl)methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid (CID 145195687) is 5-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-[(2,5-dioxopyrrol-1-yl)methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 5-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-[(2,5-dioxopyrrol-1-yl)methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 5-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-[(2,5-dioxopyrrol-1-yl)methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid is CN(CC(CCCC(=O)O)(CN1C(=O)C=CC1=O)CN1C(=O)CCC1=O)C(=O)/C=C\C=O.
What is the InChIKey of 5-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-[(2,5-dioxopyrrol-1-yl)methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid?
The InChIKey is AQVJPDNGCWIHEZ-ARJAWSKDSA-N. The full InChI is InChI=1S/C21H25N3O8/c1-22(15(26)4-3-11-25)12-21(10-2-5-20(31)32,13-23-16(27)6-7-17(23)28)14-24-18(29)8-9-19(24)30/h3-4,6-7,11H,2,5,8-10,12-14H2,1H3,(H,31,32)/b4-3-.
What are the key properties of 5-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-[(2,5-dioxopyrrol-1-yl)methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid?
5-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-[(2,5-dioxopyrrol-1-yl)methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid has a molecular weight of 447.44 g/mol, XLogP of -0.48, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dioxopyrrolidin-1-yl)methyl]-5-[(2,5-dioxopyrrol-1-yl)methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 145195687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).