(2S)-2-(dimethylamino)-2-[3-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]acetic acid

C33H33F4N3O7S — CID 167110930

IUPAC(2S)-2-(dimethylamino)-2-[3-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]acetic acid
SMILESCOc1cc(F)c(-c2cccc([C@@H](C(=O)O)N(C)C)c2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C33H33F4N3O7S/c1-40(2)29(32(43)44)20-7-4-6-17(12-20)23-15-24(26(47-3)16-25(23)34)30(41)39-28-19-11-10-18(13-19)27(28)31(42)38-21-8-5-9-22(14-21)48(45,46)33(35,36)37/h4-9,12,14-16,18-19,27-29H,10-11,13H2,1-3H3,(H,38,42)(H,39,41)(H,43,44)/t18-,19+,27+,28-,29+/m1/s1
InChIKeyRSPGWHHDHUOPFY-UWJHUFFASA-N
MW691.70 g/mol
LogP5.27
Rot. Bonds10

About (2S)-2-(dimethylamino)-2-[3-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]acetic acid

(2S)-2-(dimethylamino)-2-[3-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]acetic acid (PubChem CID 167110930) has the molecular formula C33H33F4N3O7S and a molecular weight of 691.70 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-2-[3-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-2-[3-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]acetic acid
PubChem CID167110930
Molecular FormulaC33H33F4N3O7S
Molecular Weight691.70 g/mol
Exact Mass691.20
IUPAC Name(2S)-2-(dimethylamino)-2-[3-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]acetic acid
SMILESCOc1cc(F)c(-c2cccc([C@@H](C(=O)O)N(C)C)c2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C33H33F4N3O7S/c1-40(2)29(32(43)44)20-7-4-6-17(12-20)23-15-24(26(47-3)16-25(23)34)30(41)39-28-19-11-10-18(13-19)27(28)31(42)38-21-8-5-9-22(14-21)48(45,46)33(35,36)37/h4-9,12,14-16,18-19,27-29H,10-11,13H2,1-3H3,(H,38,42)(H,39,41)(H,43,44)/t18-,19+,27+,28-,29+/m1/s1
InChIKeyRSPGWHHDHUOPFY-UWJHUFFASA-N
XLogP5.27
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.70
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(dimethylamino)-2-[3-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]acetic acid with MolForge

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Related Compounds

(2R)-2-(dimethylamino)-3-[4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]propanoic acid
CID 163396092
2-[4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenoxy]-2-methylpropanoic acid
CID 163395727
3-[(4-fluoro-5-hydroxy-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 167110966
3-[4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170310827
(1R,2R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-(2-sulfamoylethyl)phenyl]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 163396070
(1R)-4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]cyclohex-3-ene-1-carboxylic acid
CID 167397907
3-[5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]pyrazin-2-yl]propanoic acid
CID 167398503
3-[5-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]pyrazin-2-yl]propanoic acid
CID 163396181
7-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]heptanoic acid
CID 167398480
4-[[2-fluoro-4-methoxy-5-[[3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]methyl]benzoic acid
CID 163396120
(1R,2S,3R,4S)-3-[(4-fluoro-2-methoxy-5-octoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 168782634
(1S,2S,3R,4R)-3-[[5-(4-carbamoylphenyl)-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 163395528

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-2-[3-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]acetic acid?
The IUPAC name of (2S)-2-(dimethylamino)-2-[3-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]acetic acid (CID 167110930) is (2S)-2-(dimethylamino)-2-[3-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for (2S)-2-(dimethylamino)-2-[3-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]acetic acid?
The canonical SMILES for (2S)-2-(dimethylamino)-2-[3-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]acetic acid is COc1cc(F)c(-c2cccc([C@@H](C(=O)O)N(C)C)c2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of (2S)-2-(dimethylamino)-2-[3-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]acetic acid?
The InChIKey is RSPGWHHDHUOPFY-UWJHUFFASA-N. The full InChI is InChI=1S/C33H33F4N3O7S/c1-40(2)29(32(43)44)20-7-4-6-17(12-20)23-15-24(26(47-3)16-25(23)34)30(41)39-28-19-11-10-18(13-19)27(28)31(42)38-21-8-5-9-22(14-21)48(45,46)33(35,36)37/h4-9,12,14-16,18-19,27-29H,10-11,13H2,1-3H3,(H,38,42)(H,39,41)(H,43,44)/t18-,19+,27+,28-,29+/m1/s1.
What are the key properties of (2S)-2-(dimethylamino)-2-[3-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]acetic acid?
(2S)-2-(dimethylamino)-2-[3-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]acetic acid has a molecular weight of 691.70 g/mol, XLogP of 5.27, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-2-[3-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 167110930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).