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

C35H56N3O10P — CID 140836446

IUPACtert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate
SMILESCCOP1(=O)CCN(Cc2ccccc2N2CCOC2=O)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H56N3O10P/c1-11-45-49(43)23-21-36(24-26-16-12-13-17-27(26)37-20-22-44-29(37)40)25-35(49,28(39)46-32(2,3)4)18-14-15-19-38(30(41)47-33(5,6)7)31(42)48-34(8,9)10/h12-13,16-17H,11,14-15,18-25H2,1-10H3
InChIKeyKNXXOACWCUVDBP-UHFFFAOYSA-N
MW709.82 g/mol
LogP7.20
Rot. Bonds11

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

tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate (PubChem CID 140836446) has the molecular formula C35H56N3O10P and a molecular weight of 709.82 g/mol. Its IUPAC name is tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate
PubChem CID140836446
Molecular FormulaC35H56N3O10P
Molecular Weight709.82 g/mol
Exact Mass709.37
IUPAC Nametert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate
SMILESCCOP1(=O)CCN(Cc2ccccc2N2CCOC2=O)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H56N3O10P/c1-11-45-49(43)23-21-36(24-26-16-12-13-17-27(26)37-20-22-44-29(37)40)25-35(49,28(39)46-32(2,3)4)18-14-15-19-38(30(41)47-33(5,6)7)31(42)48-34(8,9)10/h12-13,16-17H,11,14-15,18-25H2,1-10H3
InChIKeyKNXXOACWCUVDBP-UHFFFAOYSA-N
XLogP7.20
TPSA141.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.82
LogP ≤ 57.20
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 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate?
The IUPAC name of tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate (CID 140836446) is tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate is CCOP1(=O)CCN(Cc2ccccc2N2CCOC2=O)CC1(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 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate?
The InChIKey is KNXXOACWCUVDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N3O10P/c1-11-45-49(43)23-21-36(24-26-16-12-13-17-27(26)37-20-22-44-29(37)40)25-35(49,28(39)46-32(2,3)4)18-14-15-19-38(30(41)47-33(5,6)7)31(42)48-34(8,9)10/h12-13,16-17H,11,14-15,18-25H2,1-10H3.
What are the key properties of tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate?
tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate has a molecular weight of 709.82 g/mol, XLogP of 7.20, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate is sourced from PubChem (CID 140836446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).