tert-butyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfanylbutanoate

C33H36F2N4O3S — CID 57061568

IUPACtert-butyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(NC(Cn2ccnc2)c2ccc(F)cc2)cc1-c1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H36F2N4O3S/c1-33(2,3)42-32(41)29(15-18-43-4)38-31(40)27-14-13-26(19-28(27)22-5-9-24(34)10-6-22)37-30(20-39-17-16-36-21-39)23-7-11-25(35)12-8-23/h5-14,16-17,19,21,29-30,37H,15,18,20H2,1-4H3,(H,38,40)/t29-,30?/m0/s1
InChIKeyLNSSWXWNUHPZOW-UFXYQILXSA-N
MW606.74 g/mol
LogP6.87
Rot. Bonds12

About tert-butyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfanylbutanoate

tert-butyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 57061568) has the molecular formula C33H36F2N4O3S and a molecular weight of 606.74 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID57061568
Molecular FormulaC33H36F2N4O3S
Molecular Weight606.74 g/mol
Exact Mass606.25
IUPAC Nametert-butyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(NC(Cn2ccnc2)c2ccc(F)cc2)cc1-c1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H36F2N4O3S/c1-33(2,3)42-32(41)29(15-18-43-4)38-31(40)27-14-13-26(19-28(27)22-5-9-24(34)10-6-22)37-30(20-39-17-16-36-21-39)23-7-11-25(35)12-8-23/h5-14,16-17,19,21,29-30,37H,15,18,20H2,1-4H3,(H,38,40)/t29-,30?/m0/s1
InChIKeyLNSSWXWNUHPZOW-UFXYQILXSA-N
XLogP6.87
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.74
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfanylbutanoate (CID 57061568) is tert-butyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(NC(Cn2ccnc2)c2ccc(F)cc2)cc1-c1ccc(F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is LNSSWXWNUHPZOW-UFXYQILXSA-N. The full InChI is InChI=1S/C33H36F2N4O3S/c1-33(2,3)42-32(41)29(15-18-43-4)38-31(40)27-14-13-26(19-28(27)22-5-9-24(34)10-6-22)37-30(20-39-17-16-36-21-39)23-7-11-25(35)12-8-23/h5-14,16-17,19,21,29-30,37H,15,18,20H2,1-4H3,(H,38,40)/t29-,30?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfanylbutanoate?
tert-butyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 606.74 g/mol, XLogP of 6.87, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 57061568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).