4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

C34H39N5O4 — CID 66894961

IUPAC4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C)nc(Nc2ccc(C(=O)C(O)CNC)cc2)c1=O
InChIInChI=1S/C34H39N5O4/c1-7-39-20-28(37-31(33(39)43)36-25-17-13-22(14-18-25)30(41)29(40)19-35-6)26-9-8-10-27(21(26)2)38-32(42)23-11-15-24(16-12-23)34(3,4)5/h8-18,20,29,35,40H,7,19H2,1-6H3,(H,36,37)(H,38,42)
InChIKeyZQFZLQMLDHXVBD-UHFFFAOYSA-N
MW581.72 g/mol
LogP5.30
Rot. Bonds10

About 4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 66894961) has the molecular formula C34H39N5O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
PubChem CID66894961
Molecular FormulaC34H39N5O4
Molecular Weight581.72 g/mol
Exact Mass581.30
IUPAC Name4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C)nc(Nc2ccc(C(=O)C(O)CNC)cc2)c1=O
InChIInChI=1S/C34H39N5O4/c1-7-39-20-28(37-31(33(39)43)36-25-17-13-22(14-18-25)30(41)29(40)19-35-6)26-9-8-10-27(21(26)2)38-32(42)23-11-15-24(16-12-23)34(3,4)5/h8-18,20,29,35,40H,7,19H2,1-6H3,(H,36,37)(H,38,42)
InChIKeyZQFZLQMLDHXVBD-UHFFFAOYSA-N
XLogP5.30
TPSA125.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (CID 66894961) is 4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is CCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C)nc(Nc2ccc(C(=O)C(O)CNC)cc2)c1=O.
What is the InChIKey of 4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The InChIKey is ZQFZLQMLDHXVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O4/c1-7-39-20-28(37-31(33(39)43)36-25-17-13-22(14-18-25)30(41)29(40)19-35-6)26-9-8-10-27(21(26)2)38-32(42)23-11-15-24(16-12-23)34(3,4)5/h8-18,20,29,35,40H,7,19H2,1-6H3,(H,36,37)(H,38,42).
What are the key properties of 4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 581.72 g/mol, XLogP of 5.30, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[4-ethyl-6-[4-[2-hydroxy-3-(methylamino)propanoyl]anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 66894961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).