tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[(5-bromo-2-phenylphenyl)methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate

C38H56BrN2O8P — CID 140836428

IUPACtert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[(5-bromo-2-phenylphenyl)methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
SMILESCCOP1(=O)CCN(Cc2cc(Br)ccc2-c2ccccc2)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C38H56BrN2O8P/c1-11-46-50(45)24-23-40(26-29-25-30(39)19-20-31(29)28-17-13-12-14-18-28)27-38(50,32(42)47-35(2,3)4)21-15-16-22-41(33(43)48-36(5,6)7)34(44)49-37(8,9)10/h12-14,17-20,25H,11,15-16,21-24,26-27H2,1-10H3
InChIKeyUOZZEBWGVQLGAN-UHFFFAOYSA-N
MW779.75 g/mol
LogP9.67
Rot. Bonds11

About tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[(5-bromo-2-phenylphenyl)methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate

tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[(5-bromo-2-phenylphenyl)methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate (PubChem CID 140836428) has the molecular formula C38H56BrN2O8P and a molecular weight of 779.75 g/mol. Its IUPAC name is tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[(5-bromo-2-phenylphenyl)methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[(5-bromo-2-phenylphenyl)methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
PubChem CID140836428
Molecular FormulaC38H56BrN2O8P
Molecular Weight779.75 g/mol
Exact Mass778.30
IUPAC Nametert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[(5-bromo-2-phenylphenyl)methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
SMILESCCOP1(=O)CCN(Cc2cc(Br)ccc2-c2ccccc2)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C38H56BrN2O8P/c1-11-46-50(45)24-23-40(26-29-25-30(39)19-20-31(29)28-17-13-12-14-18-28)27-38(50,32(42)47-35(2,3)4)21-15-16-22-41(33(43)48-36(5,6)7)34(44)49-37(8,9)10/h12-14,17-20,25H,11,15-16,21-24,26-27H2,1-10H3
InChIKeyUOZZEBWGVQLGAN-UHFFFAOYSA-N
XLogP9.67
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.75
LogP ≤ 59.67
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'}

Analyze tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[(5-bromo-2-phenylphenyl)methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[(5-bromo-2-phenylphenyl)methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?
The IUPAC name of tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[(5-bromo-2-phenylphenyl)methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate (CID 140836428) is tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[(5-bromo-2-phenylphenyl)methyl]-4-ethoxy-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]-1-[(5-bromo-2-phenylphenyl)methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[(5-bromo-2-phenylphenyl)methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate is CCOP1(=O)CCN(Cc2cc(Br)ccc2-c2ccccc2)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]-1-[(5-bromo-2-phenylphenyl)methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?
The InChIKey is UOZZEBWGVQLGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56BrN2O8P/c1-11-46-50(45)24-23-40(26-29-25-30(39)19-20-31(29)28-17-13-12-14-18-28)27-38(50,32(42)47-35(2,3)4)21-15-16-22-41(33(43)48-36(5,6)7)34(44)49-37(8,9)10/h12-14,17-20,25H,11,15-16,21-24,26-27H2,1-10H3.
What are the key properties of tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[(5-bromo-2-phenylphenyl)methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?
tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[(5-bromo-2-phenylphenyl)methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate has a molecular weight of 779.75 g/mol, XLogP of 9.67, 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]-1-[(5-bromo-2-phenylphenyl)methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate is sourced from PubChem (CID 140836428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).