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

C33H50FN4O8P — CID 135365213

IUPAC(3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESCCOP1(=O)CCN(Cc2ccc(F)cc2-c2cnc(C)n2C)C[C@@]1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H50FN4O8P/c1-10-44-47(43)18-17-37(21-24-13-14-25(34)19-26(24)27-20-35-23(2)36(27)9)22-33(47,28(39)40)15-11-12-16-38(29(41)45-31(3,4)5)30(42)46-32(6,7)8/h13-14,19-20H,10-12,15-18,21-22H2,1-9H3,(H,39,40)/t33-,47?/m0/s1
InChIKeyXGMKUSSTSXWZML-GSZZCICOSA-N
MW680.76 g/mol
LogP6.83
Rot. Bonds11

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

(3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (PubChem CID 135365213) has the molecular formula C33H50FN4O8P and a molecular weight of 680.76 g/mol. Its IUPAC name is (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
PubChem CID135365213
Molecular FormulaC33H50FN4O8P
Molecular Weight680.76 g/mol
Exact Mass680.34
IUPAC Name(3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESCCOP1(=O)CCN(Cc2ccc(F)cc2-c2cnc(C)n2C)C[C@@]1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H50FN4O8P/c1-10-44-47(43)18-17-37(21-24-13-14-25(34)19-26(24)27-20-35-23(2)36(27)9)22-33(47,28(39)40)15-11-12-16-38(29(41)45-31(3,4)5)30(42)46-32(6,7)8/h13-14,19-20H,10-12,15-18,21-22H2,1-9H3,(H,39,40)/t33-,47?/m0/s1
InChIKeyXGMKUSSTSXWZML-GSZZCICOSA-N
XLogP6.83
TPSA140.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 56.83
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'}

Analyze (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid 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 (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The IUPAC name of (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (CID 135365213) is (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-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]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The canonical SMILES for (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is CCOP1(=O)CCN(Cc2ccc(F)cc2-c2cnc(C)n2C)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]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The InChIKey is XGMKUSSTSXWZML-GSZZCICOSA-N. The full InChI is InChI=1S/C33H50FN4O8P/c1-10-44-47(43)18-17-37(21-24-13-14-25(34)19-26(24)27-20-35-23(2)36(27)9)22-33(47,28(39)40)15-11-12-16-38(29(41)45-31(3,4)5)30(42)46-32(6,7)8/h13-14,19-20H,10-12,15-18,21-22H2,1-9H3,(H,39,40)/t33-,47?/m0/s1.
What are the key properties of (3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
(3S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid has a molecular weight of 680.76 g/mol, XLogP of 6.83, 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]-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is sourced from PubChem (CID 135365213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).