[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(4-phenylbenzoyl)amino]acetate

C25H30N2O4 — CID 7854648

IUPAC[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(4-phenylbenzoyl)amino]acetate
SMILESC[C@@H](OC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C25H30N2O4/c1-17-8-7-9-18(2)27(17)25(30)19(3)31-23(28)16-26-24(29)22-14-12-21(13-15-22)20-10-5-4-6-11-20/h4-6,10-15,17-19H,7-9,16H2,1-3H3,(H,26,29)/t17-,18-,19+/m0/s1
InChIKeyRMWSAKRMDJQUNB-GBESFXJTSA-N
MW422.53 g/mol
LogP3.80
Rot. Bonds6

About [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(4-phenylbenzoyl)amino]acetate

[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(4-phenylbenzoyl)amino]acetate (PubChem CID 7854648) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(4-phenylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(4-phenylbenzoyl)amino]acetate
PubChem CID7854648
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(4-phenylbenzoyl)amino]acetate
SMILESC[C@@H](OC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C25H30N2O4/c1-17-8-7-9-18(2)27(17)25(30)19(3)31-23(28)16-26-24(29)22-14-12-21(13-15-22)20-10-5-4-6-11-20/h4-6,10-15,17-19H,7-9,16H2,1-3H3,(H,26,29)/t17-,18-,19+/m0/s1
InChIKeyRMWSAKRMDJQUNB-GBESFXJTSA-N
XLogP3.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(4-phenylbenzoyl)amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[(4-phenylbenzoyl)amino]acetate
CID 46629792
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 7854688
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(4-phenylbenzoyl)amino]acetate
CID 8921301
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-benzamidoacetate
CID 9319445
N-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]benzamide
CID 110757185
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7284251
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(4-phenylbenzoyl)amino]acetate
CID 8921292
[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 11917528
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
CID 11915773
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783269
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880632
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 18286806

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(4-phenylbenzoyl)amino]acetate?
The IUPAC name of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(4-phenylbenzoyl)amino]acetate (CID 7854648) is [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(4-phenylbenzoyl)amino]acetate.
What is the SMILES notation for [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(4-phenylbenzoyl)amino]acetate?
The canonical SMILES for [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(4-phenylbenzoyl)amino]acetate is C[C@@H](OC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1[C@@H](C)CCC[C@@H]1C.
What is the InChIKey of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(4-phenylbenzoyl)amino]acetate?
The InChIKey is RMWSAKRMDJQUNB-GBESFXJTSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-17-8-7-9-18(2)27(17)25(30)19(3)31-23(28)16-26-24(29)22-14-12-21(13-15-22)20-10-5-4-6-11-20/h4-6,10-15,17-19H,7-9,16H2,1-3H3,(H,26,29)/t17-,18-,19+/m0/s1.
What are the key properties of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(4-phenylbenzoyl)amino]acetate?
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(4-phenylbenzoyl)amino]acetate has a molecular weight of 422.53 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(4-phenylbenzoyl)amino]acetate is sourced from PubChem (CID 7854648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).