3-[4-methoxy-3-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]propanoic acid

About 3-[4-methoxy-3-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]propanoic acid

3-[4-methoxy-3-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]propanoic acid (PubChem CID 163396130) has the molecular formula C26H25F3N2O7S and a molecular weight of 566.55 g/mol. Its IUPAC name is 3-[4-methoxy-3-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name	3-[4-methoxy-3-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]propanoic acid
PubChem CID	163396130
Molecular Formula	C26H25F3N2O7S
Molecular Weight	566.55 g/mol
Exact Mass	566.13
IUPAC Name	3-[4-methoxy-3-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]propanoic acid
SMILES	COc1ccc(CCC(=O)O)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2
InChI	InChI=1S/C26H25F3N2O7S/c1-38-20-9-5-14(6-10-21(32)33)11-19(20)24(34)31-23-16-8-7-15(12-16)22(23)25(35)30-17-3-2-4-18(13-17)39(36,37)26(27,28)29/h2-5,7-9,11,13,15-16,22-23H,6,10,12H2,1H3,(H,30,35)(H,31,34)(H,32,33)/t15-,16+,22+,23-/m1/s1
InChIKey	QARKZOVWQHZFGH-JFOHNERASA-N
XLogP	3.57
TPSA	138.87 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.55
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]propanoic acid?

The IUPAC name of 3-[4-methoxy-3-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]propanoic acid (CID 163396130) is 3-[4-methoxy-3-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-methoxy-3-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]propanoic acid?

The canonical SMILES for 3-[4-methoxy-3-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]propanoic acid is COc1ccc(CCC(=O)O)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2.

What is the InChIKey of 3-[4-methoxy-3-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]propanoic acid?

The InChIKey is QARKZOVWQHZFGH-JFOHNERASA-N. The full InChI is InChI=1S/C26H25F3N2O7S/c1-38-20-9-5-14(6-10-21(32)33)11-19(20)24(34)31-23-16-8-7-15(12-16)22(23)25(35)30-17-3-2-4-18(13-17)39(36,37)26(27,28)29/h2-5,7-9,11,13,15-16,22-23H,6,10,12H2,1H3,(H,30,35)(H,31,34)(H,32,33)/t15-,16+,22+,23-/m1/s1.

What are the key properties of 3-[4-methoxy-3-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]propanoic acid?

3-[4-methoxy-3-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 566.55 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-methoxy-3-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 163396130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).