2-[(2S,5S)-5-benzyl-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-cyclohexyl-2-cyclopropylacetamide

C26H37N3O3 — CID 134833818

IUPAC2-[(2S,5S)-5-benzyl-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-cyclohexyl-2-cyclopropylacetamide
SMILESCC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C(C(=O)NC1CCCCC1)C1CC1
InChIInChI=1S/C26H37N3O3/c1-17(2)15-22-24(30)28-21(16-18-9-5-3-6-10-18)26(32)29(22)23(19-13-14-19)25(31)27-20-11-7-4-8-12-20/h3,5-6,9-10,17,19-23H,4,7-8,11-16H2,1-2H3,(H,27,31)(H,28,30)/t21-,22-,23?/m0/s1
InChIKeyDKMKRZNXNISDHG-OJSMNCEXSA-N
MW439.60 g/mol
LogP3.20
Rot. Bonds8

About 2-[(2S,5S)-5-benzyl-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-cyclohexyl-2-cyclopropylacetamide

2-[(2S,5S)-5-benzyl-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-cyclohexyl-2-cyclopropylacetamide (PubChem CID 134833818) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is 2-[(2S,5S)-5-benzyl-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-cyclohexyl-2-cyclopropylacetamide.

Molecular Properties

Compound Name2-[(2S,5S)-5-benzyl-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-cyclohexyl-2-cyclopropylacetamide
PubChem CID134833818
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Name2-[(2S,5S)-5-benzyl-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-cyclohexyl-2-cyclopropylacetamide
SMILESCC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C(C(=O)NC1CCCCC1)C1CC1
InChIInChI=1S/C26H37N3O3/c1-17(2)15-22-24(30)28-21(16-18-9-5-3-6-10-18)26(32)29(22)23(19-13-14-19)25(31)27-20-11-7-4-8-12-20/h3,5-6,9-10,17,19-23H,4,7-8,11-16H2,1-2H3,(H,27,31)(H,28,30)/t21-,22-,23?/m0/s1
InChIKeyDKMKRZNXNISDHG-OJSMNCEXSA-N
XLogP3.20
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S)-5-benzyl-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-cyclohexyl-2-cyclopropylacetamide?
The IUPAC name of 2-[(2S,5S)-5-benzyl-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-cyclohexyl-2-cyclopropylacetamide (CID 134833818) is 2-[(2S,5S)-5-benzyl-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-cyclohexyl-2-cyclopropylacetamide.
What is the SMILES notation for 2-[(2S,5S)-5-benzyl-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-cyclohexyl-2-cyclopropylacetamide?
The canonical SMILES for 2-[(2S,5S)-5-benzyl-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-cyclohexyl-2-cyclopropylacetamide is CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C(C(=O)NC1CCCCC1)C1CC1.
What is the InChIKey of 2-[(2S,5S)-5-benzyl-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-cyclohexyl-2-cyclopropylacetamide?
The InChIKey is DKMKRZNXNISDHG-OJSMNCEXSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-17(2)15-22-24(30)28-21(16-18-9-5-3-6-10-18)26(32)29(22)23(19-13-14-19)25(31)27-20-11-7-4-8-12-20/h3,5-6,9-10,17,19-23H,4,7-8,11-16H2,1-2H3,(H,27,31)(H,28,30)/t21-,22-,23?/m0/s1.
What are the key properties of 2-[(2S,5S)-5-benzyl-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-cyclohexyl-2-cyclopropylacetamide?
2-[(2S,5S)-5-benzyl-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-cyclohexyl-2-cyclopropylacetamide has a molecular weight of 439.60 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S)-5-benzyl-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-cyclohexyl-2-cyclopropylacetamide is sourced from PubChem (CID 134833818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).