4-[[4-[(2S,3R)-3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid

C22H30N4O12 — CID 18634952

IUPAC4-[[4-[(2S,3R)-3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid
SMILESC[C@H]([C@H](C)N1CC(=O)N(COC(=O)CCC(=O)O)C(=O)C1)N1CC(=O)N(COC(=O)CCC(=O)O)C(=O)C1
InChIInChI=1S/C22H30N4O12/c1-13(23-7-15(27)25(16(28)8-23)11-37-21(35)5-3-19(31)32)14(2)24-9-17(29)26(18(30)10-24)12-38-22(36)6-4-20(33)34/h13-14H,3-12H2,1-2H3,(H,31,32)(H,33,34)/t13-,14+
InChIKeyOTMMNPDPALKJAR-OKILXGFUSA-N
MW542.50 g/mol
LogP-2.16
Rot. Bonds13

About 4-[[4-[(2S,3R)-3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid

4-[[4-[(2S,3R)-3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid (PubChem CID 18634952) has the molecular formula C22H30N4O12 and a molecular weight of 542.50 g/mol. Its IUPAC name is 4-[[4-[(2S,3R)-3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[(2S,3R)-3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid
PubChem CID18634952
Molecular FormulaC22H30N4O12
Molecular Weight542.50 g/mol
Exact Mass542.19
IUPAC Name4-[[4-[(2S,3R)-3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid
SMILESC[C@H]([C@H](C)N1CC(=O)N(COC(=O)CCC(=O)O)C(=O)C1)N1CC(=O)N(COC(=O)CCC(=O)O)C(=O)C1
InChIInChI=1S/C22H30N4O12/c1-13(23-7-15(27)25(16(28)8-23)11-37-21(35)5-3-19(31)32)14(2)24-9-17(29)26(18(30)10-24)12-38-22(36)6-4-20(33)34/h13-14H,3-12H2,1-2H3,(H,31,32)(H,33,34)/t13-,14+
InChIKeyOTMMNPDPALKJAR-OKILXGFUSA-N
XLogP-2.16
TPSA208.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.50
LogP ≤ 5-2.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[4-[(2S,3R)-3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2S,3R)-3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[(2S,3R)-3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid (CID 18634952) is 4-[[4-[(2S,3R)-3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[(2S,3R)-3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[(2S,3R)-3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid is C[C@H]([C@H](C)N1CC(=O)N(COC(=O)CCC(=O)O)C(=O)C1)N1CC(=O)N(COC(=O)CCC(=O)O)C(=O)C1.
What is the InChIKey of 4-[[4-[(2S,3R)-3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is OTMMNPDPALKJAR-OKILXGFUSA-N. The full InChI is InChI=1S/C22H30N4O12/c1-13(23-7-15(27)25(16(28)8-23)11-37-21(35)5-3-19(31)32)14(2)24-9-17(29)26(18(30)10-24)12-38-22(36)6-4-20(33)34/h13-14H,3-12H2,1-2H3,(H,31,32)(H,33,34)/t13-,14+.
What are the key properties of 4-[[4-[(2S,3R)-3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid?
4-[[4-[(2S,3R)-3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 542.50 g/mol, XLogP of -2.16, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2S,3R)-3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 18634952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).