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

C37H55FN3O8P — CID 140836380

IUPACtert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(4-fluoro-2-pyridin-3-ylphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
SMILESCCOP1(=O)CCN(Cc2ccc(F)cc2-c2cccnc2)C[C@@]1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C37H55FN3O8P/c1-11-46-50(45)22-21-40(25-28-16-17-29(38)23-30(28)27-15-14-19-39-24-27)26-37(50,31(42)47-34(2,3)4)18-12-13-20-41(32(43)48-35(5,6)7)33(44)49-36(8,9)10/h14-17,19,23-24H,11-13,18,20-22,25-26H2,1-10H3/t37-,50?/m0/s1
InChIKeyUACZCNIXPYGRJE-WKHKTDQMSA-N
MW719.83 g/mol
LogP8.44
Rot. Bonds11

About tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(4-fluoro-2-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate (PubChem CID 140836380) has the molecular formula C37H55FN3O8P and a molecular weight of 719.83 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-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
PubChem CID140836380
Molecular FormulaC37H55FN3O8P
Molecular Weight719.83 g/mol
Exact Mass719.37
IUPAC Nametert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(4-fluoro-2-pyridin-3-ylphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
SMILESCCOP1(=O)CCN(Cc2ccc(F)cc2-c2cccnc2)C[C@@]1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C37H55FN3O8P/c1-11-46-50(45)22-21-40(25-28-16-17-29(38)23-30(28)27-15-14-19-39-24-27)26-37(50,31(42)47-34(2,3)4)18-12-13-20-41(32(43)48-35(5,6)7)33(44)49-36(8,9)10/h14-17,19,23-24H,11-13,18,20-22,25-26H2,1-10H3/t37-,50?/m0/s1
InChIKeyUACZCNIXPYGRJE-WKHKTDQMSA-N
XLogP8.44
TPSA124.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.83
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate (CID 140836380) is tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(4-fluoro-2-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate is CCOP1(=O)CCN(Cc2ccc(F)cc2-c2cccnc2)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-pyridin-3-ylphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?
The InChIKey is UACZCNIXPYGRJE-WKHKTDQMSA-N. The full InChI is InChI=1S/C37H55FN3O8P/c1-11-46-50(45)22-21-40(25-28-16-17-29(38)23-30(28)27-15-14-19-39-24-27)26-37(50,31(42)47-34(2,3)4)18-12-13-20-41(32(43)48-35(5,6)7)33(44)49-36(8,9)10/h14-17,19,23-24H,11-13,18,20-22,25-26H2,1-10H3/t37-,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-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate has a molecular weight of 719.83 g/mol, XLogP of 8.44, 11 rotatable bonds, 0 hydrogen bond donors, and 10 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-pyridin-3-ylphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate is sourced from PubChem (CID 140836380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).