(4-acetamido-2-methylbutan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethane

C24H35N3O5 — CID 145130527

IUPAC(4-acetamido-2-methylbutan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethane
SMILESCC.CC(=O)NCCC(C)(C)OC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC(C)(C)O)c12
InChIInChI=1S/C22H29N3O5.C2H6/c1-13-16(20(28)30-22(5,6)10-11-23-14(2)26)17-15(8-9-21(3,4)29)12-25(7)19(27)18(17)24-13;1-2/h12,24,29H,10-11H2,1-7H3,(H,23,26);1-2H3
InChIKeyFKGLOTVNNZCMOO-UHFFFAOYSA-N
MW445.56 g/mol
LogP2.79
Rot. Bonds5

About (4-acetamido-2-methylbutan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethane

(4-acetamido-2-methylbutan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethane (PubChem CID 145130527) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is (4-acetamido-2-methylbutan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethane.

Molecular Properties

Compound Name(4-acetamido-2-methylbutan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethane
PubChem CID145130527
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Name(4-acetamido-2-methylbutan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethane
SMILESCC.CC(=O)NCCC(C)(C)OC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC(C)(C)O)c12
InChIInChI=1S/C22H29N3O5.C2H6/c1-13-16(20(28)30-22(5,6)10-11-23-14(2)26)17-15(8-9-21(3,4)29)12-25(7)19(27)18(17)24-13;1-2/h12,24,29H,10-11H2,1-7H3,(H,23,26);1-2H3
InChIKeyFKGLOTVNNZCMOO-UHFFFAOYSA-N
XLogP2.79
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetamido-2-methylbutan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethane?
The IUPAC name of (4-acetamido-2-methylbutan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethane (CID 145130527) is (4-acetamido-2-methylbutan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethane.
What is the SMILES notation for (4-acetamido-2-methylbutan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethane?
The canonical SMILES for (4-acetamido-2-methylbutan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethane is CC.CC(=O)NCCC(C)(C)OC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC(C)(C)O)c12.
What is the InChIKey of (4-acetamido-2-methylbutan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethane?
The InChIKey is FKGLOTVNNZCMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5.C2H6/c1-13-16(20(28)30-22(5,6)10-11-23-14(2)26)17-15(8-9-21(3,4)29)12-25(7)19(27)18(17)24-13;1-2/h12,24,29H,10-11H2,1-7H3,(H,23,26);1-2H3.
What are the key properties of (4-acetamido-2-methylbutan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethane?
(4-acetamido-2-methylbutan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethane has a molecular weight of 445.56 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamido-2-methylbutan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;ethane is sourced from PubChem (CID 145130527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).