4-[[[(E)-but-2-enoyl]amino]methyl]-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-3-methylbenzamide

C32H33N5O4 — CID 137017530

IUPAC4-[[[(E)-but-2-enoyl]amino]methyl]-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-3-methylbenzamide
SMILESC/C=C/C(=O)NCc1ccc(C(=O)Nc2cccc([C@H](C)Nc3cncc(-c4ccc(O)c(OC)c4)n3)c2)cc1C
InChIInChI=1S/C32H33N5O4/c1-5-7-31(39)34-17-25-11-10-24(14-20(25)2)32(40)36-26-9-6-8-22(15-26)21(3)35-30-19-33-18-27(37-30)23-12-13-28(38)29(16-23)41-4/h5-16,18-19,21,38H,17H2,1-4H3,(H,34,39)(H,35,37)(H,36,40)/b7-5+/t21-/m0/s1
InChIKeyYFDSNVRQRRMOKD-XYASWCNUSA-N
MW551.65 g/mol
LogP5.78
Rot. Bonds10

About 4-[[[(E)-but-2-enoyl]amino]methyl]-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-3-methylbenzamide

4-[[[(E)-but-2-enoyl]amino]methyl]-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-3-methylbenzamide (PubChem CID 137017530) has the molecular formula C32H33N5O4 and a molecular weight of 551.65 g/mol. Its IUPAC name is 4-[[[(E)-but-2-enoyl]amino]methyl]-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[[[(E)-but-2-enoyl]amino]methyl]-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-3-methylbenzamide
PubChem CID137017530
Molecular FormulaC32H33N5O4
Molecular Weight551.65 g/mol
Exact Mass551.25
IUPAC Name4-[[[(E)-but-2-enoyl]amino]methyl]-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-3-methylbenzamide
SMILESC/C=C/C(=O)NCc1ccc(C(=O)Nc2cccc([C@H](C)Nc3cncc(-c4ccc(O)c(OC)c4)n3)c2)cc1C
InChIInChI=1S/C32H33N5O4/c1-5-7-31(39)34-17-25-11-10-24(14-20(25)2)32(40)36-26-9-6-8-22(15-26)21(3)35-30-19-33-18-27(37-30)23-12-13-28(38)29(16-23)41-4/h5-16,18-19,21,38H,17H2,1-4H3,(H,34,39)(H,35,37)(H,36,40)/b7-5+/t21-/m0/s1
InChIKeyYFDSNVRQRRMOKD-XYASWCNUSA-N
XLogP5.78
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[[(E)-but-2-enoyl]amino]methyl]-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-but-2-enoyl]amino]methyl]-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-3-methylbenzamide?
The IUPAC name of 4-[[[(E)-but-2-enoyl]amino]methyl]-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-3-methylbenzamide (CID 137017530) is 4-[[[(E)-but-2-enoyl]amino]methyl]-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-3-methylbenzamide.
What is the SMILES notation for 4-[[[(E)-but-2-enoyl]amino]methyl]-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-3-methylbenzamide?
The canonical SMILES for 4-[[[(E)-but-2-enoyl]amino]methyl]-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-3-methylbenzamide is C/C=C/C(=O)NCc1ccc(C(=O)Nc2cccc([C@H](C)Nc3cncc(-c4ccc(O)c(OC)c4)n3)c2)cc1C.
What is the InChIKey of 4-[[[(E)-but-2-enoyl]amino]methyl]-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-3-methylbenzamide?
The InChIKey is YFDSNVRQRRMOKD-XYASWCNUSA-N. The full InChI is InChI=1S/C32H33N5O4/c1-5-7-31(39)34-17-25-11-10-24(14-20(25)2)32(40)36-26-9-6-8-22(15-26)21(3)35-30-19-33-18-27(37-30)23-12-13-28(38)29(16-23)41-4/h5-16,18-19,21,38H,17H2,1-4H3,(H,34,39)(H,35,37)(H,36,40)/b7-5+/t21-/m0/s1.
What are the key properties of 4-[[[(E)-but-2-enoyl]amino]methyl]-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-3-methylbenzamide?
4-[[[(E)-but-2-enoyl]amino]methyl]-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-3-methylbenzamide has a molecular weight of 551.65 g/mol, XLogP of 5.78, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-but-2-enoyl]amino]methyl]-N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 137017530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).