4-(dipentylcarbamoyl)-1-(2,2-diphenylacetyl)piperazine-2-carboxylic acid

C30H41N3O4 — CID 18965174

IUPAC4-(dipentylcarbamoyl)-1-(2,2-diphenylacetyl)piperazine-2-carboxylic acid
SMILESCCCCCN(CCCCC)C(=O)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)C(C(=O)O)C1
InChIInChI=1S/C30H41N3O4/c1-3-5-13-19-31(20-14-6-4-2)30(37)32-21-22-33(26(23-32)29(35)36)28(34)27(24-15-9-7-10-16-24)25-17-11-8-12-18-25/h7-12,15-18,26-27H,3-6,13-14,19-23H2,1-2H3,(H,35,36)
InChIKeyJABCDTCHIXBREY-UHFFFAOYSA-N
MW507.68 g/mol
LogP5.22
Rot. Bonds12

About 4-(dipentylcarbamoyl)-1-(2,2-diphenylacetyl)piperazine-2-carboxylic acid

4-(dipentylcarbamoyl)-1-(2,2-diphenylacetyl)piperazine-2-carboxylic acid (PubChem CID 18965174) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is 4-(dipentylcarbamoyl)-1-(2,2-diphenylacetyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(dipentylcarbamoyl)-1-(2,2-diphenylacetyl)piperazine-2-carboxylic acid
PubChem CID18965174
Molecular FormulaC30H41N3O4
Molecular Weight507.68 g/mol
Exact Mass507.31
IUPAC Name4-(dipentylcarbamoyl)-1-(2,2-diphenylacetyl)piperazine-2-carboxylic acid
SMILESCCCCCN(CCCCC)C(=O)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)C(C(=O)O)C1
InChIInChI=1S/C30H41N3O4/c1-3-5-13-19-31(20-14-6-4-2)30(37)32-21-22-33(26(23-32)29(35)36)28(34)27(24-15-9-7-10-16-24)25-17-11-8-12-18-25/h7-12,15-18,26-27H,3-6,13-14,19-23H2,1-2H3,(H,35,36)
InChIKeyJABCDTCHIXBREY-UHFFFAOYSA-N
XLogP5.22
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(dipentylcarbamoyl)-1-(2,2-diphenylacetyl)piperazine-2-carboxylic acid?
The IUPAC name of 4-(dipentylcarbamoyl)-1-(2,2-diphenylacetyl)piperazine-2-carboxylic acid (CID 18965174) is 4-(dipentylcarbamoyl)-1-(2,2-diphenylacetyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 4-(dipentylcarbamoyl)-1-(2,2-diphenylacetyl)piperazine-2-carboxylic acid?
The canonical SMILES for 4-(dipentylcarbamoyl)-1-(2,2-diphenylacetyl)piperazine-2-carboxylic acid is CCCCCN(CCCCC)C(=O)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)C(C(=O)O)C1.
What is the InChIKey of 4-(dipentylcarbamoyl)-1-(2,2-diphenylacetyl)piperazine-2-carboxylic acid?
The InChIKey is JABCDTCHIXBREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-3-5-13-19-31(20-14-6-4-2)30(37)32-21-22-33(26(23-32)29(35)36)28(34)27(24-15-9-7-10-16-24)25-17-11-8-12-18-25/h7-12,15-18,26-27H,3-6,13-14,19-23H2,1-2H3,(H,35,36).
What are the key properties of 4-(dipentylcarbamoyl)-1-(2,2-diphenylacetyl)piperazine-2-carboxylic acid?
4-(dipentylcarbamoyl)-1-(2,2-diphenylacetyl)piperazine-2-carboxylic acid has a molecular weight of 507.68 g/mol, XLogP of 5.22, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dipentylcarbamoyl)-1-(2,2-diphenylacetyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 18965174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).