[3,5-bis[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoyloxy]-2,4,6-trioxo-1,3,5-triazinan-1-yl] 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate

C51H99N6O21P3 — CID 101073397

IUPAC[3,5-bis[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoyloxy]-2,4,6-trioxo-1,3,5-triazinan-1-yl] 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate
SMILESCCOP(=O)(OCC)C(N(OC(C)C(=O)On1c(=O)n(OC(=O)C(C)ON(C(C(C)(C)C)P(=O)(OCC)OCC)C(C)(C)C)c(=O)n(OC(=O)C(C)ON(C(C(C)(C)C)P(=O)(OCC)OCC)C(C)(C)C)c1=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C51H99N6O21P3/c1-28-67-79(64,68-29-2)40(46(10,11)12)55(49(19,20)21)73-34(7)37(58)76-52-43(61)53(77-38(59)35(8)74-56(50(22,23)24)41(47(13,14)15)80(65,69-30-3)70-31-4)45(63)54(44(52)62)78-39(60)36(9)75-57(51(25,26)27)42(48(16,17)18)81(66,71-32-5)72-33-6/h34-36,40-42H,28-33H2,1-27H3
InChIKeyCBKORONKKGUSBQ-UHFFFAOYSA-N
MW1225.30 g/mol
LogP8.21
Rot. Bonds30

About [3,5-bis[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoyloxy]-2,4,6-trioxo-1,3,5-triazinan-1-yl] 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate

[3,5-bis[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoyloxy]-2,4,6-trioxo-1,3,5-triazinan-1-yl] 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate (PubChem CID 101073397) has the molecular formula C51H99N6O21P3 and a molecular weight of 1225.30 g/mol. Its IUPAC name is [3,5-bis[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoyloxy]-2,4,6-trioxo-1,3,5-triazinan-1-yl] 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate.

Molecular Properties

Compound Name[3,5-bis[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoyloxy]-2,4,6-trioxo-1,3,5-triazinan-1-yl] 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate
PubChem CID101073397
Molecular FormulaC51H99N6O21P3
Molecular Weight1225.30 g/mol
Exact Mass1224.61
IUPAC Name[3,5-bis[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoyloxy]-2,4,6-trioxo-1,3,5-triazinan-1-yl] 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate
SMILESCCOP(=O)(OCC)C(N(OC(C)C(=O)On1c(=O)n(OC(=O)C(C)ON(C(C(C)(C)C)P(=O)(OCC)OCC)C(C)(C)C)c(=O)n(OC(=O)C(C)ON(C(C(C)(C)C)P(=O)(OCC)OCC)C(C)(C)C)c1=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C51H99N6O21P3/c1-28-67-79(64,68-29-2)40(46(10,11)12)55(49(19,20)21)73-34(7)37(58)76-52-43(61)53(77-38(59)35(8)74-56(50(22,23)24)41(47(13,14)15)80(65,69-30-3)70-31-4)45(63)54(44(52)62)78-39(60)36(9)75-57(51(25,26)27)42(48(16,17)18)81(66,71-32-5)72-33-6/h34-36,40-42H,28-33H2,1-27H3
InChIKeyCBKORONKKGUSBQ-UHFFFAOYSA-N
XLogP8.21
TPSA288.90 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds30
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.30
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [3,5-bis[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoyloxy]-2,4,6-trioxo-1,3,5-triazinan-1-yl] 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate with MolForge

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Related Compounds

butyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate
CID 102071689
[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] propan-2-yl carbonate
CID 87555628
sodium 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate
CID 11407007
[(2R)-2-[tert-butyl-[(1R)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] benzoate
CID 139092936
5-[4-[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-4-carboxy-4-methylpentanoyl]oxybutoxy]-4-[tert-butyl-(1-dimethylphosphoryl-2,2-dimethylpropyl)amino]oxy-2,2-dimethyl-5-oxopentanoic acid
CID 58338839
CID 72712429
CID 72712429
CID 10935280
CID 10935280
N-tert-butyl-N-[1-[ethoxy(propan-2-yloxy)phosphoryl]-2,2-dimethylpropyl]hydroxylamine
CID 91262510
[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] 12-triethoxysilyldodecanoate
CID 102408275
N-tert-butyl-N-[1-[ethoxy(methoxy)phosphoryl]-2,2-dimethylpropyl]hydroxylamine
CID 20751673
undec-10-enyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate
CID 102290558
2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropan-2-yl formate;N-tert-butyl-N-(1-diethoxyphosphoryl-2,2-dimethylpropyl)hydroxylamine
CID 163621446

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoyloxy]-2,4,6-trioxo-1,3,5-triazinan-1-yl] 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate?
The IUPAC name of [3,5-bis[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoyloxy]-2,4,6-trioxo-1,3,5-triazinan-1-yl] 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate (CID 101073397) is [3,5-bis[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoyloxy]-2,4,6-trioxo-1,3,5-triazinan-1-yl] 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate.
What is the SMILES notation for [3,5-bis[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoyloxy]-2,4,6-trioxo-1,3,5-triazinan-1-yl] 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate?
The canonical SMILES for [3,5-bis[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoyloxy]-2,4,6-trioxo-1,3,5-triazinan-1-yl] 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate is CCOP(=O)(OCC)C(N(OC(C)C(=O)On1c(=O)n(OC(=O)C(C)ON(C(C(C)(C)C)P(=O)(OCC)OCC)C(C)(C)C)c(=O)n(OC(=O)C(C)ON(C(C(C)(C)C)P(=O)(OCC)OCC)C(C)(C)C)c1=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of [3,5-bis[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoyloxy]-2,4,6-trioxo-1,3,5-triazinan-1-yl] 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate?
The InChIKey is CBKORONKKGUSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H99N6O21P3/c1-28-67-79(64,68-29-2)40(46(10,11)12)55(49(19,20)21)73-34(7)37(58)76-52-43(61)53(77-38(59)35(8)74-56(50(22,23)24)41(47(13,14)15)80(65,69-30-3)70-31-4)45(63)54(44(52)62)78-39(60)36(9)75-57(51(25,26)27)42(48(16,17)18)81(66,71-32-5)72-33-6/h34-36,40-42H,28-33H2,1-27H3.
What are the key properties of [3,5-bis[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoyloxy]-2,4,6-trioxo-1,3,5-triazinan-1-yl] 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate?
[3,5-bis[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoyloxy]-2,4,6-trioxo-1,3,5-triazinan-1-yl] 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate has a molecular weight of 1225.30 g/mol, XLogP of 8.21, 30 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoyloxy]-2,4,6-trioxo-1,3,5-triazinan-1-yl] 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate is sourced from PubChem (CID 101073397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).