2-[2-methylpentan-2-yloxy-[(2-methylpropan-2-yl)oxy]phosphoryl]sulfanylethyl 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate

C23H47N2O5PS — CID 130474489

IUPAC2-[2-methylpentan-2-yloxy-[(2-methylpropan-2-yl)oxy]phosphoryl]sulfanylethyl 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate
SMILESCCCC(C)(C)OP(=O)(OC(C)(C)C)SCCOC(=O)C(C)(C)CCN1CCN(C)CC1
InChIInChI=1S/C23H47N2O5PS/c1-10-11-23(7,8)30-31(27,29-21(2,3)4)32-19-18-28-20(26)22(5,6)12-13-25-16-14-24(9)15-17-25/h10-19H2,1-9H3
InChIKeyNUZHQBJDAFZBCO-UHFFFAOYSA-N
MW494.68 g/mol
LogP5.45
Rot. Bonds13

About 2-[2-methylpentan-2-yloxy-[(2-methylpropan-2-yl)oxy]phosphoryl]sulfanylethyl 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate

2-[2-methylpentan-2-yloxy-[(2-methylpropan-2-yl)oxy]phosphoryl]sulfanylethyl 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate (PubChem CID 130474489) has the molecular formula C23H47N2O5PS and a molecular weight of 494.68 g/mol. Its IUPAC name is 2-[2-methylpentan-2-yloxy-[(2-methylpropan-2-yl)oxy]phosphoryl]sulfanylethyl 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Name2-[2-methylpentan-2-yloxy-[(2-methylpropan-2-yl)oxy]phosphoryl]sulfanylethyl 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate
PubChem CID130474489
Molecular FormulaC23H47N2O5PS
Molecular Weight494.68 g/mol
Exact Mass494.29
IUPAC Name2-[2-methylpentan-2-yloxy-[(2-methylpropan-2-yl)oxy]phosphoryl]sulfanylethyl 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate
SMILESCCCC(C)(C)OP(=O)(OC(C)(C)C)SCCOC(=O)C(C)(C)CCN1CCN(C)CC1
InChIInChI=1S/C23H47N2O5PS/c1-10-11-23(7,8)30-31(27,29-21(2,3)4)32-19-18-28-20(26)22(5,6)12-13-25-16-14-24(9)15-17-25/h10-19H2,1-9H3
InChIKeyNUZHQBJDAFZBCO-UHFFFAOYSA-N
XLogP5.45
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-[(2-methylpropan-2-yl)oxy-pentan-2-yloxyphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 134232893
2-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoyl]oxyethylsulfanylphosphinous acid
CID 145237010
bis[(2-methylpropan-2-yl)oxy]-oxido-sulfanylidene-λ5-phosphane;2-[bis[(2-methylpropan-2-yl)oxy]phosphorylsulfanyl]ethyl 2,2-dimethyl-4-piperidin-1-ylbutanoate;1-[2-[bis[(2-methylpropan-2-yl)oxy]phosphorylsulfanyl]ethyl]piperidine;1-[bis[(2-methylpropan-2-yl)oxy]phosphorylsulfanylmethyl]piperidine;2-[methoxymethylsulfanyl-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-2-methylpropane;bis(2-methyl-2-[(2-methylpropan-2-yl)oxy-propylsulfanylphosphoryl]oxypropane)
CID 158117542
2-[(2-methylpropan-2-yl)oxy-methylsulfanylphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 126560039
(5-ethylsulfanyl-3,3-dimethylpentyl) 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate
CID 146618442
2-dimethoxyphosphinothioylsulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 118262907
2-[3-methylbutoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 134232921
2-[bis(3-methylpentan-3-yloxy)phosphoryloxy]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 139303195
2-[[2,2-dimethylpropyl-[(2-methylpropan-2-yl)oxy]phosphoryl]amino]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 135276580
ethane;2-[nitroso(propan-2-yloxy)phosphinoselenoyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 142489153
(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxymethylsulfanyl-methoxyphosphinic acid
CID 145397603
2-nitrosophosphanylsulfanylethyl 2,2-dimethyl-4-piperazin-1-ylbutanoate
CID 145293789

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpentan-2-yloxy-[(2-methylpropan-2-yl)oxy]phosphoryl]sulfanylethyl 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate?
The IUPAC name of 2-[2-methylpentan-2-yloxy-[(2-methylpropan-2-yl)oxy]phosphoryl]sulfanylethyl 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate (CID 130474489) is 2-[2-methylpentan-2-yloxy-[(2-methylpropan-2-yl)oxy]phosphoryl]sulfanylethyl 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate.
What is the SMILES notation for 2-[2-methylpentan-2-yloxy-[(2-methylpropan-2-yl)oxy]phosphoryl]sulfanylethyl 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate?
The canonical SMILES for 2-[2-methylpentan-2-yloxy-[(2-methylpropan-2-yl)oxy]phosphoryl]sulfanylethyl 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate is CCCC(C)(C)OP(=O)(OC(C)(C)C)SCCOC(=O)C(C)(C)CCN1CCN(C)CC1.
What is the InChIKey of 2-[2-methylpentan-2-yloxy-[(2-methylpropan-2-yl)oxy]phosphoryl]sulfanylethyl 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate?
The InChIKey is NUZHQBJDAFZBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47N2O5PS/c1-10-11-23(7,8)30-31(27,29-21(2,3)4)32-19-18-28-20(26)22(5,6)12-13-25-16-14-24(9)15-17-25/h10-19H2,1-9H3.
What are the key properties of 2-[2-methylpentan-2-yloxy-[(2-methylpropan-2-yl)oxy]phosphoryl]sulfanylethyl 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate?
2-[2-methylpentan-2-yloxy-[(2-methylpropan-2-yl)oxy]phosphoryl]sulfanylethyl 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate has a molecular weight of 494.68 g/mol, XLogP of 5.45, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpentan-2-yloxy-[(2-methylpropan-2-yl)oxy]phosphoryl]sulfanylethyl 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate is sourced from PubChem (CID 130474489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).