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

C42H59N2O8P — CID 140836377

IUPACtert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-naphthalen-1-ylphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
SMILESCCOP1(=O)CCN(Cc2ccccc2-c2cccc3ccccc23)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C42H59N2O8P/c1-11-49-53(48)28-27-43(29-32-20-13-15-23-34(32)35-24-18-21-31-19-12-14-22-33(31)35)30-42(53,36(45)50-39(2,3)4)25-16-17-26-44(37(46)51-40(5,6)7)38(47)52-41(8,9)10/h12-15,18-24H,11,16-17,25-30H2,1-10H3
InChIKeyQYQMLTZSBQMURN-UHFFFAOYSA-N
MW750.91 g/mol
LogP10.06
Rot. Bonds11

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

tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-naphthalen-1-ylphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate (PubChem CID 140836377) has the molecular formula C42H59N2O8P and a molecular weight of 750.91 g/mol. Its IUPAC name is tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-naphthalen-1-ylphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-naphthalen-1-ylphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
PubChem CID140836377
Molecular FormulaC42H59N2O8P
Molecular Weight750.91 g/mol
Exact Mass750.40
IUPAC Nametert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-naphthalen-1-ylphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
SMILESCCOP1(=O)CCN(Cc2ccccc2-c2cccc3ccccc23)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C42H59N2O8P/c1-11-49-53(48)28-27-43(29-32-20-13-15-23-34(32)35-24-18-21-31-19-12-14-22-33(31)35)30-42(53,36(45)50-39(2,3)4)25-16-17-26-44(37(46)51-40(5,6)7)38(47)52-41(8,9)10/h12-15,18-24H,11,16-17,25-30H2,1-10H3
InChIKeyQYQMLTZSBQMURN-UHFFFAOYSA-N
XLogP10.06
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.91
LogP ≤ 510.06
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 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-naphthalen-1-ylphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?
The IUPAC name of tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-naphthalen-1-ylphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate (CID 140836377) is tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-naphthalen-1-ylphenyl)methyl]-4-oxo-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-1-[(2-naphthalen-1-ylphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-naphthalen-1-ylphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate is CCOP1(=O)CCN(Cc2ccccc2-c2cccc3ccccc23)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-1-[(2-naphthalen-1-ylphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?
The InChIKey is QYQMLTZSBQMURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59N2O8P/c1-11-49-53(48)28-27-43(29-32-20-13-15-23-34(32)35-24-18-21-31-19-12-14-22-33(31)35)30-42(53,36(45)50-39(2,3)4)25-16-17-26-44(37(46)51-40(5,6)7)38(47)52-41(8,9)10/h12-15,18-24H,11,16-17,25-30H2,1-10H3.
What are the key properties of tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-naphthalen-1-ylphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?
tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-naphthalen-1-ylphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate has a molecular weight of 750.91 g/mol, XLogP of 10.06, 11 rotatable bonds, 0 hydrogen bond donors, and 9 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-1-[(2-naphthalen-1-ylphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate is sourced from PubChem (CID 140836377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).