N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide

C34H33N5O3 — CID 22385783

IUPACN-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide
SMILESCC(C)(C)c1ccc(-n2nc(-c3cccnc3)cc2-c2ccc(C(=O)NC(=O)C(N)Cc3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C34H33N5O3/c1-34(2,3)26-12-14-27(15-13-26)39-31(20-30(38-39)25-5-4-18-36-21-25)23-8-10-24(11-9-23)32(41)37-33(42)29(35)19-22-6-16-28(40)17-7-22/h4-18,20-21,29,40H,19,35H2,1-3H3,(H,37,41,42)
InChIKeyMDZINEOTBDQSNL-UHFFFAOYSA-N
MW559.67 g/mol
LogP5.43
Rot. Bonds7

About N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide

N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide (PubChem CID 22385783) has the molecular formula C34H33N5O3 and a molecular weight of 559.67 g/mol. Its IUPAC name is N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide
PubChem CID22385783
Molecular FormulaC34H33N5O3
Molecular Weight559.67 g/mol
Exact Mass559.26
IUPAC NameN-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide
SMILESCC(C)(C)c1ccc(-n2nc(-c3cccnc3)cc2-c2ccc(C(=O)NC(=O)C(N)Cc3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C34H33N5O3/c1-34(2,3)26-12-14-27(15-13-26)39-31(20-30(38-39)25-5-4-18-36-21-25)23-8-10-24(11-9-23)32(41)37-33(42)29(35)19-22-6-16-28(40)17-7-22/h4-18,20-21,29,40H,19,35H2,1-3H3,(H,37,41,42)
InChIKeyMDZINEOTBDQSNL-UHFFFAOYSA-N
XLogP5.43
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide?
The IUPAC name of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide (CID 22385783) is N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide.
What is the SMILES notation for N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide?
The canonical SMILES for N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide is CC(C)(C)c1ccc(-n2nc(-c3cccnc3)cc2-c2ccc(C(=O)NC(=O)C(N)Cc3ccc(O)cc3)cc2)cc1.
What is the InChIKey of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide?
The InChIKey is MDZINEOTBDQSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O3/c1-34(2,3)26-12-14-27(15-13-26)39-31(20-30(38-39)25-5-4-18-36-21-25)23-8-10-24(11-9-23)32(41)37-33(42)29(35)19-22-6-16-28(40)17-7-22/h4-18,20-21,29,40H,19,35H2,1-3H3,(H,37,41,42).
What are the key properties of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide?
N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide has a molecular weight of 559.67 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide is sourced from PubChem (CID 22385783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).