4-[4-[4-[4-(3-carboxypropanoylamino)butyl]-2,5-dioxopiperazin-1-yl]butylamino]-4-oxobutanoic acid

C20H32N4O8 — CID 10434194

IUPAC4-[4-[4-[4-(3-carboxypropanoylamino)butyl]-2,5-dioxopiperazin-1-yl]butylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCCCN1CC(=O)N(CCCCNC(=O)CCC(=O)O)CC1=O
InChIInChI=1S/C20H32N4O8/c25-15(5-7-19(29)30)21-9-1-3-11-23-13-18(28)24(14-17(23)27)12-4-2-10-22-16(26)6-8-20(31)32/h1-14H2,(H,21,25)(H,22,26)(H,29,30)(H,31,32)
InChIKeyRFJTWKYEKLRJMQ-UHFFFAOYSA-N
MW456.50 g/mol
LogP-0.82
Rot. Bonds16

About 4-[4-[4-[4-(3-carboxypropanoylamino)butyl]-2,5-dioxopiperazin-1-yl]butylamino]-4-oxobutanoic acid

4-[4-[4-[4-(3-carboxypropanoylamino)butyl]-2,5-dioxopiperazin-1-yl]butylamino]-4-oxobutanoic acid (PubChem CID 10434194) has the molecular formula C20H32N4O8 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-[4-[4-[4-(3-carboxypropanoylamino)butyl]-2,5-dioxopiperazin-1-yl]butylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[4-[4-(3-carboxypropanoylamino)butyl]-2,5-dioxopiperazin-1-yl]butylamino]-4-oxobutanoic acid
PubChem CID10434194
Molecular FormulaC20H32N4O8
Molecular Weight456.50 g/mol
Exact Mass456.22
IUPAC Name4-[4-[4-[4-(3-carboxypropanoylamino)butyl]-2,5-dioxopiperazin-1-yl]butylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCCCN1CC(=O)N(CCCCNC(=O)CCC(=O)O)CC1=O
InChIInChI=1S/C20H32N4O8/c25-15(5-7-19(29)30)21-9-1-3-11-23-13-18(28)24(14-17(23)27)12-4-2-10-22-16(26)6-8-20(31)32/h1-14H2,(H,21,25)(H,22,26)(H,29,30)(H,31,32)
InChIKeyRFJTWKYEKLRJMQ-UHFFFAOYSA-N
XLogP-0.82
TPSA173.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(3-carboxypropanoylamino)butyl]-2,5-dioxopiperazin-1-yl]butylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[4-[4-(3-carboxypropanoylamino)butyl]-2,5-dioxopiperazin-1-yl]butylamino]-4-oxobutanoic acid (CID 10434194) is 4-[4-[4-[4-(3-carboxypropanoylamino)butyl]-2,5-dioxopiperazin-1-yl]butylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[4-[4-(3-carboxypropanoylamino)butyl]-2,5-dioxopiperazin-1-yl]butylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[4-[4-(3-carboxypropanoylamino)butyl]-2,5-dioxopiperazin-1-yl]butylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCCCN1CC(=O)N(CCCCNC(=O)CCC(=O)O)CC1=O.
What is the InChIKey of 4-[4-[4-[4-(3-carboxypropanoylamino)butyl]-2,5-dioxopiperazin-1-yl]butylamino]-4-oxobutanoic acid?
The InChIKey is RFJTWKYEKLRJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O8/c25-15(5-7-19(29)30)21-9-1-3-11-23-13-18(28)24(14-17(23)27)12-4-2-10-22-16(26)6-8-20(31)32/h1-14H2,(H,21,25)(H,22,26)(H,29,30)(H,31,32).
What are the key properties of 4-[4-[4-[4-(3-carboxypropanoylamino)butyl]-2,5-dioxopiperazin-1-yl]butylamino]-4-oxobutanoic acid?
4-[4-[4-[4-(3-carboxypropanoylamino)butyl]-2,5-dioxopiperazin-1-yl]butylamino]-4-oxobutanoic acid has a molecular weight of 456.50 g/mol, XLogP of -0.82, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(3-carboxypropanoylamino)butyl]-2,5-dioxopiperazin-1-yl]butylamino]-4-oxobutanoic acid is sourced from PubChem (CID 10434194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).