tert-butyl 5-[1-[2-[2-[4-[2-[4-[(Z)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]pentanoate

C31H39Cl2N6O5PS — CID 91536021

IUPACtert-butyl 5-[1-[2-[2-[4-[2-[4-[(Z)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]pentanoate
SMILESCN(/N=C\c1ccc(OC=COc2ccc(CCNC(=O)Cn3cc(CCCCC(=O)OC(C)(C)C)nn3)cc2)cc1)P(=S)(Cl)Cl
InChIInChI=1S/C31H39Cl2N6O5PS/c1-31(2,3)44-30(41)8-6-5-7-26-22-39(37-36-26)23-29(40)34-18-17-24-9-13-27(14-10-24)42-19-20-43-28-15-11-25(12-16-28)21-35-38(4)45(32,33)46/h9-16,19-22H,5-8,17-18,23H2,1-4H3,(H,34,40)/b20-19?,35-21-
InChIKeyAPBFSXYVBMLBQQ-NNQDFFRXSA-N
MW709.64 g/mol
LogP6.59
Rot. Bonds17

About tert-butyl 5-[1-[2-[2-[4-[2-[4-[(Z)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]pentanoate

tert-butyl 5-[1-[2-[2-[4-[2-[4-[(Z)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]pentanoate (PubChem CID 91536021) has the molecular formula C31H39Cl2N6O5PS and a molecular weight of 709.64 g/mol. Its IUPAC name is tert-butyl 5-[1-[2-[2-[4-[2-[4-[(Z)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[1-[2-[2-[4-[2-[4-[(Z)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]pentanoate
PubChem CID91536021
Molecular FormulaC31H39Cl2N6O5PS
Molecular Weight709.64 g/mol
Exact Mass708.18
IUPAC Nametert-butyl 5-[1-[2-[2-[4-[2-[4-[(Z)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]pentanoate
SMILESCN(/N=C\c1ccc(OC=COc2ccc(CCNC(=O)Cn3cc(CCCCC(=O)OC(C)(C)C)nn3)cc2)cc1)P(=S)(Cl)Cl
InChIInChI=1S/C31H39Cl2N6O5PS/c1-31(2,3)44-30(41)8-6-5-7-26-22-39(37-36-26)23-29(40)34-18-17-24-9-13-27(14-10-24)42-19-20-43-28-15-11-25(12-16-28)21-35-38(4)45(32,33)46/h9-16,19-22H,5-8,17-18,23H2,1-4H3,(H,34,40)/b20-19?,35-21-
InChIKeyAPBFSXYVBMLBQQ-NNQDFFRXSA-N
XLogP6.59
TPSA120.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.64
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[1-[2-[2-[4-[2-[4-[(Z)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]pentanoate?
The IUPAC name of tert-butyl 5-[1-[2-[2-[4-[2-[4-[(Z)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]pentanoate (CID 91536021) is tert-butyl 5-[1-[2-[2-[4-[2-[4-[(Z)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]pentanoate.
What is the SMILES notation for tert-butyl 5-[1-[2-[2-[4-[2-[4-[(Z)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]pentanoate?
The canonical SMILES for tert-butyl 5-[1-[2-[2-[4-[2-[4-[(Z)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]pentanoate is CN(/N=C\c1ccc(OC=COc2ccc(CCNC(=O)Cn3cc(CCCCC(=O)OC(C)(C)C)nn3)cc2)cc1)P(=S)(Cl)Cl.
What is the InChIKey of tert-butyl 5-[1-[2-[2-[4-[2-[4-[(Z)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]pentanoate?
The InChIKey is APBFSXYVBMLBQQ-NNQDFFRXSA-N. The full InChI is InChI=1S/C31H39Cl2N6O5PS/c1-31(2,3)44-30(41)8-6-5-7-26-22-39(37-36-26)23-29(40)34-18-17-24-9-13-27(14-10-24)42-19-20-43-28-15-11-25(12-16-28)21-35-38(4)45(32,33)46/h9-16,19-22H,5-8,17-18,23H2,1-4H3,(H,34,40)/b20-19?,35-21-.
What are the key properties of tert-butyl 5-[1-[2-[2-[4-[2-[4-[(Z)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]pentanoate?
tert-butyl 5-[1-[2-[2-[4-[2-[4-[(Z)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]pentanoate has a molecular weight of 709.64 g/mol, XLogP of 6.59, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[1-[2-[2-[4-[2-[4-[(Z)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]pentanoate is sourced from PubChem (CID 91536021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).