tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate

C37H58FN4O8P — CID 140836439

IUPACtert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
SMILESCCOP1(=O)CCN(Cc2ccc(F)cc2-c2cnc(C)n2C)C[C@@]1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C37H58FN4O8P/c1-13-47-51(46)21-20-41(24-27-16-17-28(38)22-29(27)30-23-39-26(2)40(30)12)25-37(51,31(43)48-34(3,4)5)18-14-15-19-42(32(44)49-35(6,7)8)33(45)50-36(9,10)11/h16-17,22-23H,13-15,18-21,24-25H2,1-12H3/t37-,51?/m0/s1
InChIKeyWNETYTKTUJPKTA-CXMIKXMOSA-N
MW736.86 g/mol
LogP8.09
Rot. Bonds11

About tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate

tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate (PubChem CID 140836439) has the molecular formula C37H58FN4O8P and a molecular weight of 736.86 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
PubChem CID140836439
Molecular FormulaC37H58FN4O8P
Molecular Weight736.86 g/mol
Exact Mass736.40
IUPAC Nametert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
SMILESCCOP1(=O)CCN(Cc2ccc(F)cc2-c2cnc(C)n2C)C[C@@]1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C37H58FN4O8P/c1-13-47-51(46)21-20-41(24-27-16-17-28(38)22-29(27)30-23-39-26(2)40(30)12)25-37(51,31(43)48-34(3,4)5)18-14-15-19-42(32(44)49-35(6,7)8)33(45)50-36(9,10)11/h16-17,22-23H,13-15,18-21,24-25H2,1-12H3/t37-,51?/m0/s1
InChIKeyWNETYTKTUJPKTA-CXMIKXMOSA-N
XLogP8.09
TPSA129.50 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.86
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate (CID 140836439) is tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate is CCOP1(=O)CCN(Cc2ccc(F)cc2-c2cnc(C)n2C)C[C@@]1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?
The InChIKey is WNETYTKTUJPKTA-CXMIKXMOSA-N. The full InChI is InChI=1S/C37H58FN4O8P/c1-13-47-51(46)21-20-41(24-27-16-17-28(38)22-29(27)30-23-39-26(2)40(30)12)25-37(51,31(43)48-34(3,4)5)18-14-15-19-42(32(44)49-35(6,7)8)33(45)50-36(9,10)11/h16-17,22-23H,13-15,18-21,24-25H2,1-12H3/t37-,51?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?
tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate has a molecular weight of 736.86 g/mol, XLogP of 8.09, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate is sourced from PubChem (CID 140836439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).