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

C36H56FN4O8P — CID 140836484

IUPACtert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
SMILESCCOP1(=O)CCN(Cc2ccc(F)cc2-c2cnn(C)c2)C[C@@]1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H56FN4O8P/c1-12-46-50(45)20-19-40(24-26-15-16-28(37)21-29(26)27-22-38-39(11)23-27)25-36(50,30(42)47-33(2,3)4)17-13-14-18-41(31(43)48-34(5,6)7)32(44)49-35(8,9)10/h15-16,21-23H,12-14,17-20,24-25H2,1-11H3/t36-,50?/m0/s1
InChIKeyVXLKIFVQAZKRIQ-MXXLMVFUSA-N
MW722.84 g/mol
LogP7.78
Rot. Bonds11

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

tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate (PubChem CID 140836484) has the molecular formula C36H56FN4O8P and a molecular weight of 722.84 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
PubChem CID140836484
Molecular FormulaC36H56FN4O8P
Molecular Weight722.84 g/mol
Exact Mass722.38
IUPAC Nametert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
SMILESCCOP1(=O)CCN(Cc2ccc(F)cc2-c2cnn(C)c2)C[C@@]1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H56FN4O8P/c1-12-46-50(45)20-19-40(24-26-15-16-28(37)21-29(26)27-22-38-39(11)23-27)25-36(50,30(42)47-33(2,3)4)17-13-14-18-41(31(43)48-34(5,6)7)32(44)49-35(8,9)10/h15-16,21-23H,12-14,17-20,24-25H2,1-11H3/t36-,50?/m0/s1
InChIKeyVXLKIFVQAZKRIQ-MXXLMVFUSA-N
XLogP7.78
TPSA129.50 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.84
LogP ≤ 57.78
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]-4-ethoxy-1-[[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate (CID 140836484) is tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-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]-4-ethoxy-1-[[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate is CCOP1(=O)CCN(Cc2ccc(F)cc2-c2cnn(C)c2)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]-4-ethoxy-1-[[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?
The InChIKey is VXLKIFVQAZKRIQ-MXXLMVFUSA-N. The full InChI is InChI=1S/C36H56FN4O8P/c1-12-46-50(45)20-19-40(24-26-15-16-28(37)21-29(26)27-22-38-39(11)23-27)25-36(50,30(42)47-33(2,3)4)17-13-14-18-41(31(43)48-34(5,6)7)32(44)49-35(8,9)10/h15-16,21-23H,12-14,17-20,24-25H2,1-11H3/t36-,50?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?
tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate has a molecular weight of 722.84 g/mol, XLogP of 7.78, 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]-4-ethoxy-1-[[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate is sourced from PubChem (CID 140836484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).