methyl (2S)-2-[[4-[(4-fluorophenyl)-[2-(1H-imidazol-2-yl)ethoxy]methyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate

C31H32FN3O4S — CID 57216319

IUPACmethyl (2S)-2-[[4-[(4-fluorophenyl)-[2-(1H-imidazol-2-yl)ethoxy]methyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(C(OCCc2ncc[nH]2)c2ccc(F)cc2)cc1-c1ccccc1
InChIInChI=1S/C31H32FN3O4S/c1-38-31(37)27(15-19-40-2)35-30(36)25-13-10-23(20-26(25)21-6-4-3-5-7-21)29(22-8-11-24(32)12-9-22)39-18-14-28-33-16-17-34-28/h3-13,16-17,20,27,29H,14-15,18-19H2,1-2H3,(H,33,34)(H,35,36)/t27-,29?/m0/s1
InChIKeyBGLOZUQXFZDUNM-BVOOQYFDSA-N
MW561.68 g/mol
LogP5.59
Rot. Bonds13

About methyl (2S)-2-[[4-[(4-fluorophenyl)-[2-(1H-imidazol-2-yl)ethoxy]methyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[4-[(4-fluorophenyl)-[2-(1H-imidazol-2-yl)ethoxy]methyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 57216319) has the molecular formula C31H32FN3O4S and a molecular weight of 561.68 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(4-fluorophenyl)-[2-(1H-imidazol-2-yl)ethoxy]methyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[(4-fluorophenyl)-[2-(1H-imidazol-2-yl)ethoxy]methyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID57216319
Molecular FormulaC31H32FN3O4S
Molecular Weight561.68 g/mol
Exact Mass561.21
IUPAC Namemethyl (2S)-2-[[4-[(4-fluorophenyl)-[2-(1H-imidazol-2-yl)ethoxy]methyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(C(OCCc2ncc[nH]2)c2ccc(F)cc2)cc1-c1ccccc1
InChIInChI=1S/C31H32FN3O4S/c1-38-31(37)27(15-19-40-2)35-30(36)25-13-10-23(20-26(25)21-6-4-3-5-7-21)29(22-8-11-24(32)12-9-22)39-18-14-28-33-16-17-34-28/h3-13,16-17,20,27,29H,14-15,18-19H2,1-2H3,(H,33,34)(H,35,36)/t27-,29?/m0/s1
InChIKeyBGLOZUQXFZDUNM-BVOOQYFDSA-N
XLogP5.59
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[[2-(4-fluorophenyl)-4-[(4-fluorophenyl)-(2-imidazol-1-ylethoxy)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57236203
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate
CID 23436495
sodium;2-[[4-[[tert-butyl(dimethyl)silyl]oxy-pyridin-4-ylmethyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173224914
(2S)-2-[[2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70300862
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate
CID 23436089
(1-methylpiperidin-4-yl) (2S)-2-[[2-(4-fluorophenyl)-4-[[2-(1H-imidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57122487
methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazol-2-ylsulfinamoylsulfanyl)benzoyl]amino]butanoate
CID 20640664
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]-pyrimidin-5-ylcarbamic acid;methyl pyrimidine-5-carboxylate
CID 158663105
(2S)-2-[[4-[furan-2-yl(2-phenylethoxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70225570
tert-butyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57061568

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[(4-fluorophenyl)-[2-(1H-imidazol-2-yl)ethoxy]methyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-[(4-fluorophenyl)-[2-(1H-imidazol-2-yl)ethoxy]methyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate (CID 57216319) is methyl (2S)-2-[[4-[(4-fluorophenyl)-[2-(1H-imidazol-2-yl)ethoxy]methyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[(4-fluorophenyl)-[2-(1H-imidazol-2-yl)ethoxy]methyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-[(4-fluorophenyl)-[2-(1H-imidazol-2-yl)ethoxy]methyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)c1ccc(C(OCCc2ncc[nH]2)c2ccc(F)cc2)cc1-c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[4-[(4-fluorophenyl)-[2-(1H-imidazol-2-yl)ethoxy]methyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is BGLOZUQXFZDUNM-BVOOQYFDSA-N. The full InChI is InChI=1S/C31H32FN3O4S/c1-38-31(37)27(15-19-40-2)35-30(36)25-13-10-23(20-26(25)21-6-4-3-5-7-21)29(22-8-11-24(32)12-9-22)39-18-14-28-33-16-17-34-28/h3-13,16-17,20,27,29H,14-15,18-19H2,1-2H3,(H,33,34)(H,35,36)/t27-,29?/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[(4-fluorophenyl)-[2-(1H-imidazol-2-yl)ethoxy]methyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[4-[(4-fluorophenyl)-[2-(1H-imidazol-2-yl)ethoxy]methyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 561.68 g/mol, XLogP of 5.59, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[(4-fluorophenyl)-[2-(1H-imidazol-2-yl)ethoxy]methyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 57216319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).