(3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid

C32H48FN4O8P — CID 135365357

IUPAC(3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESCCOP1(=O)CCN(Cc2ccc(F)cc2-c2cncn2C)C[C@@]1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H48FN4O8P/c1-9-43-46(42)17-16-36(20-23-12-13-24(33)18-25(23)26-19-34-22-35(26)8)21-32(46,27(38)39)14-10-11-15-37(28(40)44-30(2,3)4)29(41)45-31(5,6)7/h12-13,18-19,22H,9-11,14-17,20-21H2,1-8H3,(H,38,39)/t32-,46?/m0/s1
InChIKeyQSMVPVGWYVSCIT-LXQBTASQSA-N
MW666.73 g/mol
LogP6.52
Rot. Bonds11

About (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid

(3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (PubChem CID 135365357) has the molecular formula C32H48FN4O8P and a molecular weight of 666.73 g/mol. Its IUPAC name is (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
PubChem CID135365357
Molecular FormulaC32H48FN4O8P
Molecular Weight666.73 g/mol
Exact Mass666.32
IUPAC Name(3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESCCOP1(=O)CCN(Cc2ccc(F)cc2-c2cncn2C)C[C@@]1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H48FN4O8P/c1-9-43-46(42)17-16-36(20-23-12-13-24(33)18-25(23)26-19-34-22-35(26)8)21-32(46,27(38)39)14-10-11-15-37(28(40)44-30(2,3)4)29(41)45-31(5,6)7/h12-13,18-19,22H,9-11,14-17,20-21H2,1-8H3,(H,38,39)/t32-,46?/m0/s1
InChIKeyQSMVPVGWYVSCIT-LXQBTASQSA-N
XLogP6.52
TPSA140.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.73
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The IUPAC name of (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (CID 135365357) is (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid.
What is the SMILES notation for (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The canonical SMILES for (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is CCOP1(=O)CCN(Cc2ccc(F)cc2-c2cncn2C)C[C@@]1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The InChIKey is QSMVPVGWYVSCIT-LXQBTASQSA-N. The full InChI is InChI=1S/C32H48FN4O8P/c1-9-43-46(42)17-16-36(20-23-12-13-24(33)18-25(23)26-19-34-22-35(26)8)21-32(46,27(38)39)14-10-11-15-37(28(40)44-30(2,3)4)29(41)45-31(5,6)7/h12-13,18-19,22H,9-11,14-17,20-21H2,1-8H3,(H,38,39)/t32-,46?/m0/s1.
What are the key properties of (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
(3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid has a molecular weight of 666.73 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is sourced from PubChem (CID 135365357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).