[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid

C22H35FN3O8P — CID 137379087

IUPAC[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid
SMILESCCOP(=O)(CC(=O)NCCCCC(NC(=O)O)C(=O)NC(CO)Cc1ccccc1F)OCC
InChIInChI=1S/C22H35FN3O8P/c1-3-33-35(32,34-4-2)15-20(28)24-12-8-7-11-19(26-22(30)31)21(29)25-17(14-27)13-16-9-5-6-10-18(16)23/h5-6,9-10,17,19,26-27H,3-4,7-8,11-15H2,1-2H3,(H,24,28)(H,25,29)(H,30,31)
InChIKeyURHZNOWQUWAKSI-UHFFFAOYSA-N
MW519.51 g/mol
LogP2.03
Rot. Bonds17

About [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid

[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid (PubChem CID 137379087) has the molecular formula C22H35FN3O8P and a molecular weight of 519.51 g/mol. Its IUPAC name is [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid
PubChem CID137379087
Molecular FormulaC22H35FN3O8P
Molecular Weight519.51 g/mol
Exact Mass519.21
IUPAC Name[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid
SMILESCCOP(=O)(CC(=O)NCCCCC(NC(=O)O)C(=O)NC(CO)Cc1ccccc1F)OCC
InChIInChI=1S/C22H35FN3O8P/c1-3-33-35(32,34-4-2)15-20(28)24-12-8-7-11-19(26-22(30)31)21(29)25-17(14-27)13-16-9-5-6-10-18(16)23/h5-6,9-10,17,19,26-27H,3-4,7-8,11-15H2,1-2H3,(H,24,28)(H,25,29)(H,30,31)
InChIKeyURHZNOWQUWAKSI-UHFFFAOYSA-N
XLogP2.03
TPSA163.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 122695617
[6-[(2-diethoxyphosphorylacetyl)amino]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]carbamic acid
CID 137379151
[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid
CID 137379127
benzyl N-[9-diethoxyphosphoryl-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate
CID 147777379
[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid
CID 137379145
[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(3-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl] carbamate
CID 137379100
[(2S)-3-(2-fluorophenyl)-1-methyliodanuidyl-1-oxopropan-2-yl]carbamic acid
CID 163619235
[(2S)-3-[2-[(2-diethoxyphosphorylacetyl)amino]ethylsulfanyl]-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 137478921
2-(2-fluorophenyl)-N-(5-hydroxy-4-methylpentyl)acetamide
CID 113340863
methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate
CID 11061840
2-diethoxyphosphoryl-N-(1-phenylethyl)acetamide
CID 56955836
2-diethoxyphosphoryl-N-phenylacetamide
CID 12520780

Frequently Asked Questions

What is the IUPAC name of [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid?
The IUPAC name of [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid (CID 137379087) is [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid.
What is the SMILES notation for [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid?
The canonical SMILES for [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid is CCOP(=O)(CC(=O)NCCCCC(NC(=O)O)C(=O)NC(CO)Cc1ccccc1F)OCC.
What is the InChIKey of [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid?
The InChIKey is URHZNOWQUWAKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FN3O8P/c1-3-33-35(32,34-4-2)15-20(28)24-12-8-7-11-19(26-22(30)31)21(29)25-17(14-27)13-16-9-5-6-10-18(16)23/h5-6,9-10,17,19,26-27H,3-4,7-8,11-15H2,1-2H3,(H,24,28)(H,25,29)(H,30,31).
What are the key properties of [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid?
[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid has a molecular weight of 519.51 g/mol, XLogP of 2.03, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid is sourced from PubChem (CID 137379087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).