2-[[4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]phenyl]sulfonyl-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]amino]ethyl 2-methylprop-2-enoate

C29H39N5O8S — CID 134354641

IUPAC2-[[4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]phenyl]sulfonyl-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CCOC(O)C(=C)C)S(=O)(=O)c1ccc(NNc2c(C)c(C#N)c(O)n(CCCC)c2=O)cc1
InChIInChI=1S/C29H39N5O8S/c1-7-8-13-34-26(35)24(18-30)21(6)25(27(34)36)32-31-22-9-11-23(12-10-22)43(39,40)33(14-16-41-28(37)19(2)3)15-17-42-29(38)20(4)5/h9-12,28,31-32,35,37H,2,4,7-8,13-17H2,1,3,5-6H3
InChIKeySFSIFJHPHXYDQR-UHFFFAOYSA-N
MW617.73 g/mol
LogP2.99
Rot. Bonds17

About 2-[[4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]phenyl]sulfonyl-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]amino]ethyl 2-methylprop-2-enoate

2-[[4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]phenyl]sulfonyl-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 134354641) has the molecular formula C29H39N5O8S and a molecular weight of 617.73 g/mol. Its IUPAC name is 2-[[4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]phenyl]sulfonyl-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]phenyl]sulfonyl-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]amino]ethyl 2-methylprop-2-enoate
PubChem CID134354641
Molecular FormulaC29H39N5O8S
Molecular Weight617.73 g/mol
Exact Mass617.25
IUPAC Name2-[[4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]phenyl]sulfonyl-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CCOC(O)C(=C)C)S(=O)(=O)c1ccc(NNc2c(C)c(C#N)c(O)n(CCCC)c2=O)cc1
InChIInChI=1S/C29H39N5O8S/c1-7-8-13-34-26(35)24(18-30)21(6)25(27(34)36)32-31-22-9-11-23(12-10-22)43(39,40)33(14-16-41-28(37)19(2)3)15-17-42-29(38)20(4)5/h9-12,28,31-32,35,37H,2,4,7-8,13-17H2,1,3,5-6H3
InChIKeySFSIFJHPHXYDQR-UHFFFAOYSA-N
XLogP2.99
TPSA183.22 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.73
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]phenyl]sulfonyl-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]phenyl]sulfonyl-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]amino]ethyl 2-methylprop-2-enoate (CID 134354641) is 2-[[4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]phenyl]sulfonyl-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]phenyl]sulfonyl-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]phenyl]sulfonyl-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(CCOC(O)C(=C)C)S(=O)(=O)c1ccc(NNc2c(C)c(C#N)c(O)n(CCCC)c2=O)cc1.
What is the InChIKey of 2-[[4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]phenyl]sulfonyl-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is SFSIFJHPHXYDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O8S/c1-7-8-13-34-26(35)24(18-30)21(6)25(27(34)36)32-31-22-9-11-23(12-10-22)43(39,40)33(14-16-41-28(37)19(2)3)15-17-42-29(38)20(4)5/h9-12,28,31-32,35,37H,2,4,7-8,13-17H2,1,3,5-6H3.
What are the key properties of 2-[[4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]phenyl]sulfonyl-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]amino]ethyl 2-methylprop-2-enoate?
2-[[4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]phenyl]sulfonyl-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 617.73 g/mol, XLogP of 2.99, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]phenyl]sulfonyl-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134354641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).