methyl 3-[4-[(2R)-4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylphenoxy]propanoate

C27H35N3O7S — CID 67410673

IUPACmethyl 3-[4-[(2R)-4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylphenoxy]propanoate
SMILESCOC(=O)CCOc1ccc(S(=O)(=O)N2CCN(C(C)=O)C[C@@H]2C(=O)NCc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H35N3O7S/c1-19(2)22-7-5-21(6-8-22)17-28-27(33)25-18-29(20(3)31)14-15-30(25)38(34,35)24-11-9-23(10-12-24)37-16-13-26(32)36-4/h5-12,19,25H,13-18H2,1-4H3,(H,28,33)/t25-/m1/s1
InChIKeyFYSAALZXUBYLEP-RUZDIDTESA-N
MW545.66 g/mol
LogP2.29
Rot. Bonds10

About methyl 3-[4-[(2R)-4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylphenoxy]propanoate

methyl 3-[4-[(2R)-4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylphenoxy]propanoate (PubChem CID 67410673) has the molecular formula C27H35N3O7S and a molecular weight of 545.66 g/mol. Its IUPAC name is methyl 3-[4-[(2R)-4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylphenoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2R)-4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylphenoxy]propanoate
PubChem CID67410673
Molecular FormulaC27H35N3O7S
Molecular Weight545.66 g/mol
Exact Mass545.22
IUPAC Namemethyl 3-[4-[(2R)-4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylphenoxy]propanoate
SMILESCOC(=O)CCOc1ccc(S(=O)(=O)N2CCN(C(C)=O)C[C@@H]2C(=O)NCc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H35N3O7S/c1-19(2)22-7-5-21(6-8-22)17-28-27(33)25-18-29(20(3)31)14-15-30(25)38(34,35)24-11-9-23(10-12-24)37-16-13-26(32)36-4/h5-12,19,25H,13-18H2,1-4H3,(H,28,33)/t25-/m1/s1
InChIKeyFYSAALZXUBYLEP-RUZDIDTESA-N
XLogP2.29
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[4-[(2R)-4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylphenoxy]propanoate with MolForge

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Related Compounds

4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 67409945
4-acetyl-N-[(4-aminophenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 25055274
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide
CID 67411867
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056318
(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409247
4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid
CID 69101937
(2R)-4-acetyl-N-[2-[4-(dihydroxymethyl)phenyl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 143561481
ethyl 2-[4-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate
CID 67408712
4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 67408925
3-[5-[4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylthiophen-2-yl]propanoic acid
CID 67408851
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperazine-2-carboxamide
CID 67409094
ethyl 7-oxo-7-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]heptanoate
CID 67407464

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2R)-4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylphenoxy]propanoate?
The IUPAC name of methyl 3-[4-[(2R)-4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylphenoxy]propanoate (CID 67410673) is methyl 3-[4-[(2R)-4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylphenoxy]propanoate.
What is the SMILES notation for methyl 3-[4-[(2R)-4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylphenoxy]propanoate?
The canonical SMILES for methyl 3-[4-[(2R)-4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylphenoxy]propanoate is COC(=O)CCOc1ccc(S(=O)(=O)N2CCN(C(C)=O)C[C@@H]2C(=O)NCc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of methyl 3-[4-[(2R)-4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylphenoxy]propanoate?
The InChIKey is FYSAALZXUBYLEP-RUZDIDTESA-N. The full InChI is InChI=1S/C27H35N3O7S/c1-19(2)22-7-5-21(6-8-22)17-28-27(33)25-18-29(20(3)31)14-15-30(25)38(34,35)24-11-9-23(10-12-24)37-16-13-26(32)36-4/h5-12,19,25H,13-18H2,1-4H3,(H,28,33)/t25-/m1/s1.
What are the key properties of methyl 3-[4-[(2R)-4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylphenoxy]propanoate?
methyl 3-[4-[(2R)-4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylphenoxy]propanoate has a molecular weight of 545.66 g/mol, XLogP of 2.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2R)-4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylphenoxy]propanoate is sourced from PubChem (CID 67410673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).