2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide

C23H36N4O3 — CID 4539298

IUPAC2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCCC(C)C(NC(=O)Cc1ccccc1)C(=O)N1CCN(C(=O)NC(C)C)C(C)C1
InChIInChI=1S/C23H36N4O3/c1-6-17(4)21(25-20(28)14-19-10-8-7-9-11-19)22(29)26-12-13-27(18(5)15-26)23(30)24-16(2)3/h7-11,16-18,21H,6,12-15H2,1-5H3,(H,24,30)(H,25,28)
InChIKeyIRQLWMRUOLPXAZ-UHFFFAOYSA-N
MW416.57 g/mol
LogP2.41
Rot. Bonds7

About 2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide

2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 4539298) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID4539298
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCCC(C)C(NC(=O)Cc1ccccc1)C(=O)N1CCN(C(=O)NC(C)C)C(C)C1
InChIInChI=1S/C23H36N4O3/c1-6-17(4)21(25-20(28)14-19-10-8-7-9-11-19)22(29)26-12-13-27(18(5)15-26)23(30)24-16(2)3/h7-11,16-18,21H,6,12-15H2,1-5H3,(H,24,30)(H,25,28)
InChIKeyIRQLWMRUOLPXAZ-UHFFFAOYSA-N
XLogP2.41
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(3-cyclopentylpropanoylamino)-3-methylpentanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 42724893
N-(4-chlorophenyl)-4-[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide
CID 42725006
N-[1-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-phenoxyacetamide
CID 42708341
4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42710442
N-[3-methyl-1-[3-methyl-4-(2-phenylacetyl)piperazin-1-yl]-1-oxobutan-2-yl]dodecanamide
CID 42706737
4-[2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42710452
1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
CID 42708327
1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
CID 42707735
N-butyl-2-methyl-4-[3-methyl-2-(propanoylamino)pentanoyl]piperazine-1-carboxamide
CID 42724923
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-phenylacetamide
CID 76725466
4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 42707519
2-methyl-4-[3-phenyl-2-(phenylcarbamoylamino)propanoyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42707531

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide (CID 4539298) is 2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide is CCC(C)C(NC(=O)Cc1ccccc1)C(=O)N1CCN(C(=O)NC(C)C)C(C)C1.
What is the InChIKey of 2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is IRQLWMRUOLPXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-6-17(4)21(25-20(28)14-19-10-8-7-9-11-19)22(29)26-12-13-27(18(5)15-26)23(30)24-16(2)3/h7-11,16-18,21H,6,12-15H2,1-5H3,(H,24,30)(H,25,28).
What are the key properties of 2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide?
2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 416.57 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 4539298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).