(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

C34H35F4N3O7S — CID 163396092

IUPAC(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
SMILESCOc1cc(F)c(-c2ccc(C[C@H](C(=O)O)N(C)C)cc2)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/C34H35F4N3O7S/c1-41(2)27(33(44)45)13-18-7-9-19(10-8-18)24-16-25(28(48-3)17-26(24)35)31(42)40-30-21-12-11-20(14-21)29(30)32(43)39-22-5-4-6-23(15-22)49(46,47)34(36,37)38/h4-10,15-17,20-21,27,29-30H,11-14H2,1-3H3,(H,39,43)(H,40,42)(H,44,45)/t20-,21+,27-,29+,30-/m1/s1
InChIKeyDJCCWQPAKLALEG-VGRNLSRZSA-N
MW705.73 g/mol
LogP5.14
Rot. Bonds11

About (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

(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 (PubChem CID 163396092) has the molecular formula C34H35F4N3O7S and a molecular weight of 705.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163396092
Molecular FormulaC34H35F4N3O7S
Molecular Weight705.73 g/mol
Exact Mass705.21
IUPAC Name(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
SMILESCOc1cc(F)c(-c2ccc(C[C@H](C(=O)O)N(C)C)cc2)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/C34H35F4N3O7S/c1-41(2)27(33(44)45)13-18-7-9-19(10-8-18)24-16-25(28(48-3)17-26(24)35)31(42)40-30-21-12-11-20(14-21)29(30)32(43)39-22-5-4-6-23(15-22)49(46,47)34(36,37)38/h4-10,15-17,20-21,27,29-30H,11-14H2,1-3H3,(H,39,43)(H,40,42)(H,44,45)/t20-,21+,27-,29+,30-/m1/s1
InChIKeyDJCCWQPAKLALEG-VGRNLSRZSA-N
XLogP5.14
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.73
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395464
4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid
CID 167110935
4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167110978
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]benzoic acid
CID 163395057
(1R,2S,3R,4S)-3-[[4-fluoro-2-methoxy-5-(4-sulfamoylphenyl)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 163395328
4-[2-Fluoro-4-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid
CID 163395459
4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoic acid
CID 163395792
3-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoic acid
CID 163395930
4-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoic acid
CID 163396095
2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]acetic acid
CID 167110958
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 167398473
(1R,2R,3S,4S)-3-[(4-fluoro-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 177639051

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(F)c(-c2ccc(C[C@H](C(=O)O)N(C)C)cc2)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 (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?
The InChIKey is DJCCWQPAKLALEG-VGRNLSRZSA-N. The full InChI is InChI=1S/C34H35F4N3O7S/c1-41(2)27(33(44)45)13-18-7-9-19(10-8-18)24-16-25(28(48-3)17-26(24)35)31(42)40-30-21-12-11-20(14-21)29(30)32(43)39-22-5-4-6-23(15-22)49(46,47)34(36,37)38/h4-10,15-17,20-21,27,29-30H,11-14H2,1-3H3,(H,39,43)(H,40,42)(H,44,45)/t20-,21+,27-,29+,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 705.73 g/mol, XLogP of 5.14, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163396092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).