methyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfonylbutanoate

C30H30F2N4O5S — CID 70156369

IUPACmethyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfonylbutanoate
SMILESCOC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c1ccc(NC(Cn2ccnc2)c2ccc(F)cc2)cc1-c1ccc(F)cc1
InChIInChI=1S/C30H30F2N4O5S/c1-41-30(38)27(13-16-42(2,39)40)35-29(37)25-12-11-24(17-26(25)20-3-7-22(31)8-4-20)34-28(18-36-15-14-33-19-36)21-5-9-23(32)10-6-21/h3-12,14-15,17,19,27-28,34H,13,16,18H2,1-2H3,(H,35,37)/t27-,28?/m0/s1
InChIKeyBPCMHYSCWYSQQA-MBMZGMDYSA-N
MW596.66 g/mol
LogP4.39
Rot. Bonds12

About methyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfonylbutanoate

methyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfonylbutanoate (PubChem CID 70156369) has the molecular formula C30H30F2N4O5S and a molecular weight of 596.66 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfonylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfonylbutanoate
PubChem CID70156369
Molecular FormulaC30H30F2N4O5S
Molecular Weight596.66 g/mol
Exact Mass596.19
IUPAC Namemethyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfonylbutanoate
SMILESCOC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c1ccc(NC(Cn2ccnc2)c2ccc(F)cc2)cc1-c1ccc(F)cc1
InChIInChI=1S/C30H30F2N4O5S/c1-41-30(38)27(13-16-42(2,39)40)35-29(37)25-12-11-24(17-26(25)20-3-7-22(31)8-4-20)34-28(18-36-15-14-33-19-36)21-5-9-23(32)10-6-21/h3-12,14-15,17,19,27-28,34H,13,16,18H2,1-2H3,(H,35,37)/t27-,28?/m0/s1
InChIKeyBPCMHYSCWYSQQA-MBMZGMDYSA-N
XLogP4.39
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.66
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfonylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4-fluorophenyl)-4-[(4-fluorophenyl)-(2-imidazol-1-ylethoxy)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57236203
(2S)-2-[[2-(4-fluorophenyl)-4-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-5,5-dimethyl-4-methylsulfanylhexanoic acid
CID 70210704
methyl (2S)-4-methylsulfonyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate
CID 18392928
methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57176847
methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfonylbutanoate
CID 155106298
methyl (2S)-3-imidazol-1-yl-2-[(4-phenylbenzoyl)amino]propanoate
CID 134136445
propan-2-yl (2S)-2-[[4-(2,4-difluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
CID 134152409
(2S)-2-[[2-(4-fluorophenyl)-4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]propanoic acid
CID 70168870
methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate
CID 141299622
methyl (2S)-2-[[4-[(4-fluorophenyl)-[2-(1H-imidazol-2-yl)ethoxy]methyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 57216319
2-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-4-phenylbenzamide
CID 47036680

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfonylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfonylbutanoate (CID 70156369) is methyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfonylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfonylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfonylbutanoate is COC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c1ccc(NC(Cn2ccnc2)c2ccc(F)cc2)cc1-c1ccc(F)cc1.
What is the InChIKey of methyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfonylbutanoate?
The InChIKey is BPCMHYSCWYSQQA-MBMZGMDYSA-N. The full InChI is InChI=1S/C30H30F2N4O5S/c1-41-30(38)27(13-16-42(2,39)40)35-29(37)25-12-11-24(17-26(25)20-3-7-22(31)8-4-20)34-28(18-36-15-14-33-19-36)21-5-9-23(32)10-6-21/h3-12,14-15,17,19,27-28,34H,13,16,18H2,1-2H3,(H,35,37)/t27-,28?/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfonylbutanoate?
methyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfonylbutanoate has a molecular weight of 596.66 g/mol, XLogP of 4.39, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfonylbutanoate is sourced from PubChem (CID 70156369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).