methyl (2S)-2-[[2-(4-fluorophenyl)-4-[(4-fluorophenyl)-(2-imidazol-1-ylethoxy)methyl]benzoyl]amino]-4-methylsulfanylbutanoate

C31H31F2N3O4S — CID 57236203

IUPACmethyl (2S)-2-[[2-(4-fluorophenyl)-4-[(4-fluorophenyl)-(2-imidazol-1-ylethoxy)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(C(OCCn2ccnc2)c2ccc(F)cc2)cc1-c1ccc(F)cc1
InChIInChI=1S/C31H31F2N3O4S/c1-39-31(38)28(13-18-41-2)35-30(37)26-12-7-23(19-27(26)21-3-8-24(32)9-4-21)29(22-5-10-25(33)11-6-22)40-17-16-36-15-14-34-20-36/h3-12,14-15,19-20,28-29H,13,16-18H2,1-2H3,(H,35,37)/t28-,29?/m0/s1
InChIKeyIIYJNRHUIFBBLA-XLTVJXRZSA-N
MW579.67 g/mol
LogP5.66
Rot. Bonds13

About methyl (2S)-2-[[2-(4-fluorophenyl)-4-[(4-fluorophenyl)-(2-imidazol-1-ylethoxy)methyl]benzoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[2-(4-fluorophenyl)-4-[(4-fluorophenyl)-(2-imidazol-1-ylethoxy)methyl]benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 57236203) has the molecular formula C31H31F2N3O4S and a molecular weight of 579.67 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(4-fluorophenyl)-4-[(4-fluorophenyl)-(2-imidazol-1-ylethoxy)methyl]benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(4-fluorophenyl)-4-[(4-fluorophenyl)-(2-imidazol-1-ylethoxy)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID57236203
Molecular FormulaC31H31F2N3O4S
Molecular Weight579.67 g/mol
Exact Mass579.20
IUPAC Namemethyl (2S)-2-[[2-(4-fluorophenyl)-4-[(4-fluorophenyl)-(2-imidazol-1-ylethoxy)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(C(OCCn2ccnc2)c2ccc(F)cc2)cc1-c1ccc(F)cc1
InChIInChI=1S/C31H31F2N3O4S/c1-39-31(38)28(13-18-41-2)35-30(37)26-12-7-23(19-27(26)21-3-8-24(32)9-4-21)29(22-5-10-25(33)11-6-22)40-17-16-36-15-14-34-20-36/h3-12,14-15,19-20,28-29H,13,16-18H2,1-2H3,(H,35,37)/t28-,29?/m0/s1
InChIKeyIIYJNRHUIFBBLA-XLTVJXRZSA-N
XLogP5.66
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(4-fluorophenyl)-4-[(4-fluorophenyl)-(2-imidazol-1-ylethoxy)methyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-(4-fluorophenyl)-4-[(4-fluorophenyl)-(2-imidazol-1-ylethoxy)methyl]benzoyl]amino]-4-methylsulfanylbutanoate (CID 57236203) is methyl (2S)-2-[[2-(4-fluorophenyl)-4-[(4-fluorophenyl)-(2-imidazol-1-ylethoxy)methyl]benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(4-fluorophenyl)-4-[(4-fluorophenyl)-(2-imidazol-1-ylethoxy)methyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-(4-fluorophenyl)-4-[(4-fluorophenyl)-(2-imidazol-1-ylethoxy)methyl]benzoyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)c1ccc(C(OCCn2ccnc2)c2ccc(F)cc2)cc1-c1ccc(F)cc1.
What is the InChIKey of methyl (2S)-2-[[2-(4-fluorophenyl)-4-[(4-fluorophenyl)-(2-imidazol-1-ylethoxy)methyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is IIYJNRHUIFBBLA-XLTVJXRZSA-N. The full InChI is InChI=1S/C31H31F2N3O4S/c1-39-31(38)28(13-18-41-2)35-30(37)26-12-7-23(19-27(26)21-3-8-24(32)9-4-21)29(22-5-10-25(33)11-6-22)40-17-16-36-15-14-34-20-36/h3-12,14-15,19-20,28-29H,13,16-18H2,1-2H3,(H,35,37)/t28-,29?/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(4-fluorophenyl)-4-[(4-fluorophenyl)-(2-imidazol-1-ylethoxy)methyl]benzoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[2-(4-fluorophenyl)-4-[(4-fluorophenyl)-(2-imidazol-1-ylethoxy)methyl]benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 579.67 g/mol, XLogP of 5.66, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(4-fluorophenyl)-4-[(4-fluorophenyl)-(2-imidazol-1-ylethoxy)methyl]benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 57236203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).