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

C38H55Cl2N2O8P — CID 140836427

IUPACtert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[4-chloro-2-(4-chlorophenyl)phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
SMILESCCOP1(=O)CCN(Cc2ccc(Cl)cc2-c2ccc(Cl)cc2)C[C@@]1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C38H55Cl2N2O8P/c1-11-47-51(46)23-22-41(25-28-16-19-30(40)24-31(28)27-14-17-29(39)18-15-27)26-38(51,32(43)48-35(2,3)4)20-12-13-21-42(33(44)49-36(5,6)7)34(45)50-37(8,9)10/h14-19,24H,11-13,20-23,25-26H2,1-10H3/t38-,51?/m0/s1
InChIKeyYHBIRVARISMRRZ-UPFMGPHFSA-N
MW769.74 g/mol
LogP10.21
Rot. Bonds11

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

tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[4-chloro-2-(4-chlorophenyl)phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate (PubChem CID 140836427) has the molecular formula C38H55Cl2N2O8P and a molecular weight of 769.74 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[4-chloro-2-(4-chlorophenyl)phenyl]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-[[4-chloro-2-(4-chlorophenyl)phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
PubChem CID140836427
Molecular FormulaC38H55Cl2N2O8P
Molecular Weight769.74 g/mol
Exact Mass768.31
IUPAC Nametert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[4-chloro-2-(4-chlorophenyl)phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
SMILESCCOP1(=O)CCN(Cc2ccc(Cl)cc2-c2ccc(Cl)cc2)C[C@@]1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C38H55Cl2N2O8P/c1-11-47-51(46)23-22-41(25-28-16-19-30(40)24-31(28)27-14-17-29(39)18-15-27)26-38(51,32(43)48-35(2,3)4)20-12-13-21-42(33(44)49-36(5,6)7)34(45)50-37(8,9)10/h14-19,24H,11-13,20-23,25-26H2,1-10H3/t38-,51?/m0/s1
InChIKeyYHBIRVARISMRRZ-UPFMGPHFSA-N
XLogP10.21
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.74
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[[4-chloro-2-(4-chlorophenyl)phenyl]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-[[4-chloro-2-(4-chlorophenyl)phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate (CID 140836427) is tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[4-chloro-2-(4-chlorophenyl)phenyl]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-[[4-chloro-2-(4-chlorophenyl)phenyl]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-[[4-chloro-2-(4-chlorophenyl)phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate is CCOP1(=O)CCN(Cc2ccc(Cl)cc2-c2ccc(Cl)cc2)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-[[4-chloro-2-(4-chlorophenyl)phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?
The InChIKey is YHBIRVARISMRRZ-UPFMGPHFSA-N. The full InChI is InChI=1S/C38H55Cl2N2O8P/c1-11-47-51(46)23-22-41(25-28-16-19-30(40)24-31(28)27-14-17-29(39)18-15-27)26-38(51,32(43)48-35(2,3)4)20-12-13-21-42(33(44)49-36(5,6)7)34(45)50-37(8,9)10/h14-19,24H,11-13,20-23,25-26H2,1-10H3/t38-,51?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[4-chloro-2-(4-chlorophenyl)phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?
tert-butyl (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[4-chloro-2-(4-chlorophenyl)phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate has a molecular weight of 769.74 g/mol, XLogP of 10.21, 11 rotatable bonds, 0 hydrogen bond donors, and 9 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-[[4-chloro-2-(4-chlorophenyl)phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate is sourced from PubChem (CID 140836427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).