tert-butyl (2S)-2-[[2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoate

C34H38F2N4O4S — CID 57217918

IUPACtert-butyl (2S)-2-[[2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(C(OCCc2cncn2C)c2ccc(F)cc2)nc1-c1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C34H38F2N4O4S/c1-34(2,3)44-33(42)29(17-19-45-5)39-32(41)27-14-15-28(38-30(27)22-6-10-24(35)11-7-22)31(23-8-12-25(36)13-9-23)43-18-16-26-20-37-21-40(26)4/h6-15,20-21,29,31H,16-19H2,1-5H3,(H,39,41)/t29-,31?/m0/s1
InChIKeyLSKDAFXVZQHIJM-QHSFNAQHSA-N
MW636.77 g/mol
LogP6.30
Rot. Bonds13

About tert-butyl (2S)-2-[[2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoate

tert-butyl (2S)-2-[[2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 57217918) has the molecular formula C34H38F2N4O4S and a molecular weight of 636.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID57217918
Molecular FormulaC34H38F2N4O4S
Molecular Weight636.77 g/mol
Exact Mass636.26
IUPAC Nametert-butyl (2S)-2-[[2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(C(OCCc2cncn2C)c2ccc(F)cc2)nc1-c1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C34H38F2N4O4S/c1-34(2,3)44-33(42)29(17-19-45-5)39-32(41)27-14-15-28(38-30(27)22-6-10-24(35)11-7-22)31(23-8-12-25(36)13-9-23)43-18-16-26-20-37-21-40(26)4/h6-15,20-21,29,31H,16-19H2,1-5H3,(H,39,41)/t29-,31?/m0/s1
InChIKeyLSKDAFXVZQHIJM-QHSFNAQHSA-N
XLogP6.30
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.77
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[[2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoate (CID 57217918) is tert-butyl (2S)-2-[[2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(C(OCCc2cncn2C)c2ccc(F)cc2)nc1-c1ccc(F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is LSKDAFXVZQHIJM-QHSFNAQHSA-N. The full InChI is InChI=1S/C34H38F2N4O4S/c1-34(2,3)44-33(42)29(17-19-45-5)39-32(41)27-14-15-28(38-30(27)22-6-10-24(35)11-7-22)31(23-8-12-25(36)13-9-23)43-18-16-26-20-37-21-40(26)4/h6-15,20-21,29,31H,16-19H2,1-5H3,(H,39,41)/t29-,31?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoate?
tert-butyl (2S)-2-[[2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 636.77 g/mol, XLogP of 6.30, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 57217918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).