3-[4-[3-formyl-4-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid

C22H30N4O6 — CID 166831877

IUPAC3-[4-[3-formyl-4-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid
SMILESCNC(=O)C(CCC=O)N(C)C(=O)c1ccc(N2CCN(CCC(=O)O)CC2)cc1C=O
InChIInChI=1S/C22H30N4O6/c1-23-21(31)19(4-3-13-27)24(2)22(32)18-6-5-17(14-16(18)15-28)26-11-9-25(10-12-26)8-7-20(29)30/h5-6,13-15,19H,3-4,7-12H2,1-2H3,(H,23,31)(H,29,30)
InChIKeyCVLUPCNIHGPUSF-UHFFFAOYSA-N
MW446.50 g/mol
LogP0.26
Rot. Bonds11

About 3-[4-[3-formyl-4-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid

3-[4-[3-formyl-4-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid (PubChem CID 166831877) has the molecular formula C22H30N4O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is 3-[4-[3-formyl-4-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-formyl-4-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid
PubChem CID166831877
Molecular FormulaC22H30N4O6
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Name3-[4-[3-formyl-4-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid
SMILESCNC(=O)C(CCC=O)N(C)C(=O)c1ccc(N2CCN(CCC(=O)O)CC2)cc1C=O
InChIInChI=1S/C22H30N4O6/c1-23-21(31)19(4-3-13-27)24(2)22(32)18-6-5-17(14-16(18)15-28)26-11-9-25(10-12-26)8-7-20(29)30/h5-6,13-15,19H,3-4,7-12H2,1-2H3,(H,23,31)(H,29,30)
InChIKeyCVLUPCNIHGPUSF-UHFFFAOYSA-N
XLogP0.26
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-formyl-4-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[3-formyl-4-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid (CID 166831877) is 3-[4-[3-formyl-4-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[3-formyl-4-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[3-formyl-4-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid is CNC(=O)C(CCC=O)N(C)C(=O)c1ccc(N2CCN(CCC(=O)O)CC2)cc1C=O.
What is the InChIKey of 3-[4-[3-formyl-4-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid?
The InChIKey is CVLUPCNIHGPUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6/c1-23-21(31)19(4-3-13-27)24(2)22(32)18-6-5-17(14-16(18)15-28)26-11-9-25(10-12-26)8-7-20(29)30/h5-6,13-15,19H,3-4,7-12H2,1-2H3,(H,23,31)(H,29,30).
What are the key properties of 3-[4-[3-formyl-4-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid?
3-[4-[3-formyl-4-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid has a molecular weight of 446.50 g/mol, XLogP of 0.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-formyl-4-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 166831877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).