N-[(2S)-1-(4-benzoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-naphthalen-1-ylacetamide

C28H31N3O3 — CID 41235170

IUPACN-[(2S)-1-(4-benzoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-naphthalen-1-ylacetamide
SMILESCC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C28H31N3O3/c1-20(2)26(29-25(32)19-23-13-8-12-21-9-6-7-14-24(21)23)28(34)31-17-15-30(16-18-31)27(33)22-10-4-3-5-11-22/h3-14,20,26H,15-19H2,1-2H3,(H,29,32)/t26-/m0/s1
InChIKeyPNOKXYJUVKYQNL-SANMLTNESA-N
MW457.57 g/mol
LogP3.51
Rot. Bonds6

About N-[(2S)-1-(4-benzoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-naphthalen-1-ylacetamide

N-[(2S)-1-(4-benzoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-naphthalen-1-ylacetamide (PubChem CID 41235170) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[(2S)-1-(4-benzoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-benzoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-naphthalen-1-ylacetamide
PubChem CID41235170
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC NameN-[(2S)-1-(4-benzoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-naphthalen-1-ylacetamide
SMILESCC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C28H31N3O3/c1-20(2)26(29-25(32)19-23-13-8-12-21-9-6-7-14-24(21)23)28(34)31-17-15-30(16-18-31)27(33)22-10-4-3-5-11-22/h3-14,20,26H,15-19H2,1-2H3,(H,29,32)/t26-/m0/s1
InChIKeyPNOKXYJUVKYQNL-SANMLTNESA-N
XLogP3.51
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoyl]-N-phenylpiperidine-4-carboxamide
CID 41367937
(2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 2084038
N-[1-[4-(furan-3-carbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 134021905
phenyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 9138862
2-[[(2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoyl]amino]acetic acid
CID 122366195
N-[(2S)-3-methyl-1-(2-methyl-2-phenylhydrazinyl)-1-oxobutan-2-yl]-2-naphthalen-1-ylacetamide
CID 9479838
N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9036546
2-naphthalen-1-yl-N-[(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]acetamide
CID 51968328
N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
CID 17471908
(2R)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid
CID 2088738
(2S)-N-(4-tert-butylphenyl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
CID 7610874
N-[1-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-naphthalen-2-ylacetamide
CID 60578880

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-benzoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[(2S)-1-(4-benzoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-naphthalen-1-ylacetamide (CID 41235170) is N-[(2S)-1-(4-benzoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[(2S)-1-(4-benzoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[(2S)-1-(4-benzoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-naphthalen-1-ylacetamide is CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of N-[(2S)-1-(4-benzoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-naphthalen-1-ylacetamide?
The InChIKey is PNOKXYJUVKYQNL-SANMLTNESA-N. The full InChI is InChI=1S/C28H31N3O3/c1-20(2)26(29-25(32)19-23-13-8-12-21-9-6-7-14-24(21)23)28(34)31-17-15-30(16-18-31)27(33)22-10-4-3-5-11-22/h3-14,20,26H,15-19H2,1-2H3,(H,29,32)/t26-/m0/s1.
What are the key properties of N-[(2S)-1-(4-benzoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-naphthalen-1-ylacetamide?
N-[(2S)-1-(4-benzoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-naphthalen-1-ylacetamide has a molecular weight of 457.57 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-benzoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 41235170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).