(5S)-N-benzyl-3,6-dioxo-1-pentan-3-yl-5-(phenylmethoxymethyl)piperazine-2-carboxamide

C25H31N3O4 — CID 46843760

IUPAC(5S)-N-benzyl-3,6-dioxo-1-pentan-3-yl-5-(phenylmethoxymethyl)piperazine-2-carboxamide
SMILESCCC(CC)N1C(=O)[C@H](COCc2ccccc2)NC(=O)C1C(=O)NCc1ccccc1
InChIInChI=1S/C25H31N3O4/c1-3-20(4-2)28-22(23(29)26-15-18-11-7-5-8-12-18)24(30)27-21(25(28)31)17-32-16-19-13-9-6-10-14-19/h5-14,20-22H,3-4,15-17H2,1-2H3,(H,26,29)(H,27,30)/t21-,22?/m0/s1
InChIKeyXMXXADZGHVJNIL-HMTLIYDFSA-N
MW437.54 g/mol
LogP2.40
Rot. Bonds10

About (5S)-N-benzyl-3,6-dioxo-1-pentan-3-yl-5-(phenylmethoxymethyl)piperazine-2-carboxamide

(5S)-N-benzyl-3,6-dioxo-1-pentan-3-yl-5-(phenylmethoxymethyl)piperazine-2-carboxamide (PubChem CID 46843760) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is (5S)-N-benzyl-3,6-dioxo-1-pentan-3-yl-5-(phenylmethoxymethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-benzyl-3,6-dioxo-1-pentan-3-yl-5-(phenylmethoxymethyl)piperazine-2-carboxamide
PubChem CID46843760
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name(5S)-N-benzyl-3,6-dioxo-1-pentan-3-yl-5-(phenylmethoxymethyl)piperazine-2-carboxamide
SMILESCCC(CC)N1C(=O)[C@H](COCc2ccccc2)NC(=O)C1C(=O)NCc1ccccc1
InChIInChI=1S/C25H31N3O4/c1-3-20(4-2)28-22(23(29)26-15-18-11-7-5-8-12-18)24(30)27-21(25(28)31)17-32-16-19-13-9-6-10-14-19/h5-14,20-22H,3-4,15-17H2,1-2H3,(H,26,29)(H,27,30)/t21-,22?/m0/s1
InChIKeyXMXXADZGHVJNIL-HMTLIYDFSA-N
XLogP2.40
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-benzyl-3,6-dioxo-1-pentan-3-yl-5-(phenylmethoxymethyl)piperazine-2-carboxamide?
The IUPAC name of (5S)-N-benzyl-3,6-dioxo-1-pentan-3-yl-5-(phenylmethoxymethyl)piperazine-2-carboxamide (CID 46843760) is (5S)-N-benzyl-3,6-dioxo-1-pentan-3-yl-5-(phenylmethoxymethyl)piperazine-2-carboxamide.
What is the SMILES notation for (5S)-N-benzyl-3,6-dioxo-1-pentan-3-yl-5-(phenylmethoxymethyl)piperazine-2-carboxamide?
The canonical SMILES for (5S)-N-benzyl-3,6-dioxo-1-pentan-3-yl-5-(phenylmethoxymethyl)piperazine-2-carboxamide is CCC(CC)N1C(=O)[C@H](COCc2ccccc2)NC(=O)C1C(=O)NCc1ccccc1.
What is the InChIKey of (5S)-N-benzyl-3,6-dioxo-1-pentan-3-yl-5-(phenylmethoxymethyl)piperazine-2-carboxamide?
The InChIKey is XMXXADZGHVJNIL-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-3-20(4-2)28-22(23(29)26-15-18-11-7-5-8-12-18)24(30)27-21(25(28)31)17-32-16-19-13-9-6-10-14-19/h5-14,20-22H,3-4,15-17H2,1-2H3,(H,26,29)(H,27,30)/t21-,22?/m0/s1.
What are the key properties of (5S)-N-benzyl-3,6-dioxo-1-pentan-3-yl-5-(phenylmethoxymethyl)piperazine-2-carboxamide?
(5S)-N-benzyl-3,6-dioxo-1-pentan-3-yl-5-(phenylmethoxymethyl)piperazine-2-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-benzyl-3,6-dioxo-1-pentan-3-yl-5-(phenylmethoxymethyl)piperazine-2-carboxamide is sourced from PubChem (CID 46843760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).