2-[2-(cyclopenten-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H37NO5S — CID 90380372

IUPAC2-[2-(cyclopenten-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(C3=CCCC3)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C
InChIInChI=1S/C28H37NO5S/c1-16-13-14-21(15-17(16)2)23-18(3)22(20-11-9-10-12-20)24(19(4)25(23)29-35(8,32)33)26(27(30)31)34-28(5,6)7/h11,13-15,26,29H,9-10,12H2,1-8H3,(H,30,31)
InChIKeyDXPVZOCNPPZJRM-UHFFFAOYSA-N
MW499.67 g/mol
LogP6.47
Rot. Bonds7

About 2-[2-(cyclopenten-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-(cyclopenten-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90380372) has the molecular formula C28H37NO5S and a molecular weight of 499.67 g/mol. Its IUPAC name is 2-[2-(cyclopenten-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2-(cyclopenten-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90380372
Molecular FormulaC28H37NO5S
Molecular Weight499.67 g/mol
Exact Mass499.24
IUPAC Name2-[2-(cyclopenten-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(C3=CCCC3)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C
InChIInChI=1S/C28H37NO5S/c1-16-13-14-21(15-17(16)2)23-18(3)22(20-11-9-10-12-20)24(19(4)25(23)29-35(8,32)33)26(27(30)31)34-28(5,6)7/h11,13-15,26,29H,9-10,12H2,1-8H3,(H,30,31)
InChIKeyDXPVZOCNPPZJRM-UHFFFAOYSA-N
XLogP6.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.67
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(cyclohexen-1-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfanylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134526517
2-[2-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380403
2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377410
methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90380421
2-[5-acetamido-2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380380
2-[2,4-bis(3,4-dimethylphenyl)-5-[1-hydroxyethyl(methyl)amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134526488
2-[3-(cyclohexylmethylsulfonylamino)-2,5-dimethyl-6-(4-methylsulfonylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380444
2-[2-benzamido-4,6-bis(3,4-dimethylphenyl)-5-methyl-1,3-benzothiazol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377507
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-phenylethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123232793
methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 163719569
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377449
2-[5-[(3-chlorophenyl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,4,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380298

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopenten-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2-(cyclopenten-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90380372) is 2-[2-(cyclopenten-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2-(cyclopenten-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2-(cyclopenten-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c(C3=CCCC3)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C.
What is the InChIKey of 2-[2-(cyclopenten-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is DXPVZOCNPPZJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO5S/c1-16-13-14-21(15-17(16)2)23-18(3)22(20-11-9-10-12-20)24(19(4)25(23)29-35(8,32)33)26(27(30)31)34-28(5,6)7/h11,13-15,26,29H,9-10,12H2,1-8H3,(H,30,31).
What are the key properties of 2-[2-(cyclopenten-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2-(cyclopenten-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 499.67 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopenten-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90380372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).