3-[[4-[(1S,2R)-1-[[2-fluoro-4-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)phenyl]carbamoylamino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid

C38H41F4N3O5 — CID 147739396

IUPAC3-[[4-[(1S,2R)-1-[[2-fluoro-4-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)phenyl]carbamoylamino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@H](NC(=O)Nc1ccc(C2C(C)=CC(C)=CC2C)cc1F)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C38H41F4N3O5/c1-5-6-30(25-7-9-27(10-8-25)36(48)43-18-17-33(46)47)35(26-11-14-29(15-12-26)50-38(40,41)42)45-37(49)44-32-16-13-28(21-31(32)39)34-23(3)19-22(2)20-24(34)4/h7-16,19-21,23,30,34-35H,5-6,17-18H2,1-4H3,(H,43,48)(H,46,47)(H2,44,45,49)/t23?,30-,34?,35-/m1/s1
InChIKeyGZZZUMNJOOKFSS-MDYDPOOHSA-N
MW695.75 g/mol
LogP9.00
Rot. Bonds13

About 3-[[4-[(1S,2R)-1-[[2-fluoro-4-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)phenyl]carbamoylamino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[(1S,2R)-1-[[2-fluoro-4-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)phenyl]carbamoylamino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 147739396) has the molecular formula C38H41F4N3O5 and a molecular weight of 695.75 g/mol. Its IUPAC name is 3-[[4-[(1S,2R)-1-[[2-fluoro-4-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)phenyl]carbamoylamino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1S,2R)-1-[[2-fluoro-4-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)phenyl]carbamoylamino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid
PubChem CID147739396
Molecular FormulaC38H41F4N3O5
Molecular Weight695.75 g/mol
Exact Mass695.30
IUPAC Name3-[[4-[(1S,2R)-1-[[2-fluoro-4-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)phenyl]carbamoylamino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@H](NC(=O)Nc1ccc(C2C(C)=CC(C)=CC2C)cc1F)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C38H41F4N3O5/c1-5-6-30(25-7-9-27(10-8-25)36(48)43-18-17-33(46)47)35(26-11-14-29(15-12-26)50-38(40,41)42)45-37(49)44-32-16-13-28(21-31(32)39)34-23(3)19-22(2)20-24(34)4/h7-16,19-21,23,30,34-35H,5-6,17-18H2,1-4H3,(H,43,48)(H,46,47)(H2,44,45,49)/t23?,30-,34?,35-/m1/s1
InChIKeyGZZZUMNJOOKFSS-MDYDPOOHSA-N
XLogP9.00
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.75
LogP ≤ 59.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[(1S,2R)-1-[[2-fluoro-4-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)phenyl]carbamoylamino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[(2S,3R)-1-[(2,4,6-trifluoroanilino)methoxy]-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid
CID 145417697
3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid
CID 46897217
3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane
CID 145417716
3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502058
3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502308
3-[[4-[1-(6,7-difluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid
CID 24937539
3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide
CID 145417707
3-[[4-[[4-(diethylcarbamoyl)cyclohexyl]-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502092
3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224297
3-[[4-[1-(4-methoxyphenyl)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid
CID 24937534
3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid
CID 20742246
3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502054

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S,2R)-1-[[2-fluoro-4-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)phenyl]carbamoylamino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1S,2R)-1-[[2-fluoro-4-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)phenyl]carbamoylamino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid (CID 147739396) is 3-[[4-[(1S,2R)-1-[[2-fluoro-4-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)phenyl]carbamoylamino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1S,2R)-1-[[2-fluoro-4-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)phenyl]carbamoylamino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1S,2R)-1-[[2-fluoro-4-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)phenyl]carbamoylamino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid is CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@H](NC(=O)Nc1ccc(C2C(C)=CC(C)=CC2C)cc1F)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[[4-[(1S,2R)-1-[[2-fluoro-4-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)phenyl]carbamoylamino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is GZZZUMNJOOKFSS-MDYDPOOHSA-N. The full InChI is InChI=1S/C38H41F4N3O5/c1-5-6-30(25-7-9-27(10-8-25)36(48)43-18-17-33(46)47)35(26-11-14-29(15-12-26)50-38(40,41)42)45-37(49)44-32-16-13-28(21-31(32)39)34-23(3)19-22(2)20-24(34)4/h7-16,19-21,23,30,34-35H,5-6,17-18H2,1-4H3,(H,43,48)(H,46,47)(H2,44,45,49)/t23?,30-,34?,35-/m1/s1.
What are the key properties of 3-[[4-[(1S,2R)-1-[[2-fluoro-4-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)phenyl]carbamoylamino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[(1S,2R)-1-[[2-fluoro-4-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)phenyl]carbamoylamino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 695.75 g/mol, XLogP of 9.00, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1S,2R)-1-[[2-fluoro-4-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)phenyl]carbamoylamino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 147739396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).