(2S)-2-[[2-(4-fluorophenyl)-4-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-5,5-dimethyl-4-methylsulfanylhexanoic acid

C33H35F2N3O4S — CID 70210704

IUPAC(2S)-2-[[2-(4-fluorophenyl)-4-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-5,5-dimethyl-4-methylsulfanylhexanoic acid
SMILESCSC(C[C@H](NC(=O)c1ccc(OC(Cn2ccnc2)c2ccc(F)cc2)cc1-c1ccc(F)cc1)C(=O)O)C(C)(C)C
InChIInChI=1S/C33H35F2N3O4S/c1-33(2,3)30(43-4)18-28(32(40)41)37-31(39)26-14-13-25(17-27(26)21-5-9-23(34)10-6-21)42-29(19-38-16-15-36-20-38)22-7-11-24(35)12-8-22/h5-17,20,28-30H,18-19H2,1-4H3,(H,37,39)(H,40,41)/t28-,29?,30?/m0/s1
InChIKeyOKENGXFVAHUPAL-ZMTVJDMPSA-N
MW607.72 g/mol
LogP7.00
Rot. Bonds12

About (2S)-2-[[2-(4-fluorophenyl)-4-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-5,5-dimethyl-4-methylsulfanylhexanoic acid

(2S)-2-[[2-(4-fluorophenyl)-4-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-5,5-dimethyl-4-methylsulfanylhexanoic acid (PubChem CID 70210704) has the molecular formula C33H35F2N3O4S and a molecular weight of 607.72 g/mol. Its IUPAC name is (2S)-2-[[2-(4-fluorophenyl)-4-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-5,5-dimethyl-4-methylsulfanylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-fluorophenyl)-4-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-5,5-dimethyl-4-methylsulfanylhexanoic acid
PubChem CID70210704
Molecular FormulaC33H35F2N3O4S
Molecular Weight607.72 g/mol
Exact Mass607.23
IUPAC Name(2S)-2-[[2-(4-fluorophenyl)-4-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-5,5-dimethyl-4-methylsulfanylhexanoic acid
SMILESCSC(C[C@H](NC(=O)c1ccc(OC(Cn2ccnc2)c2ccc(F)cc2)cc1-c1ccc(F)cc1)C(=O)O)C(C)(C)C
InChIInChI=1S/C33H35F2N3O4S/c1-33(2,3)30(43-4)18-28(32(40)41)37-31(39)26-14-13-25(17-27(26)21-5-9-23(34)10-6-21)42-29(19-38-16-15-36-20-38)22-7-11-24(35)12-8-22/h5-17,20,28-30H,18-19H2,1-4H3,(H,37,39)(H,40,41)/t28-,29?,30?/m0/s1
InChIKeyOKENGXFVAHUPAL-ZMTVJDMPSA-N
XLogP7.00
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.72
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57061568
methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57176847
2-[[4-(2-imidazol-1-ylethoxy)-2-phenylbenzoyl]amino]-4-methylpentanoic acid
CID 23436203
methyl (2S)-2-[[2-(4-fluorophenyl)-4-[(4-fluorophenyl)-(2-imidazol-1-ylethoxy)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57236203
methyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfonylbutanoate
CID 70156369
(2S)-2-[[2-(4-fluorophenyl)-4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]propanoic acid
CID 70168870
(2S)-2-[[5-[1-amino-2-(4-fluorophenyl)-3-imidazol-1-ylpropyl]-2-[1-(4-fluorophenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70155529
propan-2-yl (2S)-2-[[4-(2,4-difluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
CID 134152409
2-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-4-phenylbenzamide
CID 47036680
(2S)-2-[[2-(2,4-difluorophenyl)-4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70158985
2-[2-(4-fluorophenyl)ethyl]-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid
CID 70130758
2-methylpropyl (2S)-2-[[4-(4-cyanophenyl)-2-fluorobenzoyl]amino]-3-imidazol-1-ylpropanoate
CID 155543579

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-fluorophenyl)-4-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-5,5-dimethyl-4-methylsulfanylhexanoic acid?
The IUPAC name of (2S)-2-[[2-(4-fluorophenyl)-4-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-5,5-dimethyl-4-methylsulfanylhexanoic acid (CID 70210704) is (2S)-2-[[2-(4-fluorophenyl)-4-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-5,5-dimethyl-4-methylsulfanylhexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-fluorophenyl)-4-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-5,5-dimethyl-4-methylsulfanylhexanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-fluorophenyl)-4-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-5,5-dimethyl-4-methylsulfanylhexanoic acid is CSC(C[C@H](NC(=O)c1ccc(OC(Cn2ccnc2)c2ccc(F)cc2)cc1-c1ccc(F)cc1)C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[[2-(4-fluorophenyl)-4-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-5,5-dimethyl-4-methylsulfanylhexanoic acid?
The InChIKey is OKENGXFVAHUPAL-ZMTVJDMPSA-N. The full InChI is InChI=1S/C33H35F2N3O4S/c1-33(2,3)30(43-4)18-28(32(40)41)37-31(39)26-14-13-25(17-27(26)21-5-9-23(34)10-6-21)42-29(19-38-16-15-36-20-38)22-7-11-24(35)12-8-22/h5-17,20,28-30H,18-19H2,1-4H3,(H,37,39)(H,40,41)/t28-,29?,30?/m0/s1.
What are the key properties of (2S)-2-[[2-(4-fluorophenyl)-4-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-5,5-dimethyl-4-methylsulfanylhexanoic acid?
(2S)-2-[[2-(4-fluorophenyl)-4-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-5,5-dimethyl-4-methylsulfanylhexanoic acid has a molecular weight of 607.72 g/mol, XLogP of 7.00, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-fluorophenyl)-4-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-5,5-dimethyl-4-methylsulfanylhexanoic acid is sourced from PubChem (CID 70210704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).