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

C34H33N5O3 — CID 69250990

IUPACN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide
SMILESCC(C)(C)c1ccc(-n2nc(-c3cccnc3)cc2-c2cccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)c2)cc1
InChIInChI=1S/C34H33N5O3/c1-34(2,3)26-11-13-27(14-12-26)39-31(20-29(38-39)25-8-5-17-36-21-25)23-6-4-7-24(19-23)33(42)37-30(32(35)41)18-22-9-15-28(40)16-10-22/h4-17,19-21,30,40H,18H2,1-3H3,(H2,35,41)(H,37,42)/t30-/m0/s1
InChIKeyBDDWSKKAOQXWPV-PMERELPUSA-N
MW559.67 g/mol
LogP5.43
Rot. Bonds8

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

N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide (PubChem CID 69250990) has the molecular formula C34H33N5O3 and a molecular weight of 559.67 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide
PubChem CID69250990
Molecular FormulaC34H33N5O3
Molecular Weight559.67 g/mol
Exact Mass559.26
IUPAC NameN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide
SMILESCC(C)(C)c1ccc(-n2nc(-c3cccnc3)cc2-c2cccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)c2)cc1
InChIInChI=1S/C34H33N5O3/c1-34(2,3)26-11-13-27(14-12-26)39-31(20-29(38-39)25-8-5-17-36-21-25)23-6-4-7-24(19-23)33(42)37-30(32(35)41)18-22-9-15-28(40)16-10-22/h4-17,19-21,30,40H,18H2,1-3H3,(H2,35,41)(H,37,42)/t30-/m0/s1
InChIKeyBDDWSKKAOQXWPV-PMERELPUSA-N
XLogP5.43
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide?
The IUPAC name of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide (CID 69250990) is N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide?
The canonical SMILES for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide is CC(C)(C)c1ccc(-n2nc(-c3cccnc3)cc2-c2cccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)c2)cc1.
What is the InChIKey of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide?
The InChIKey is BDDWSKKAOQXWPV-PMERELPUSA-N. The full InChI is InChI=1S/C34H33N5O3/c1-34(2,3)26-11-13-27(14-12-26)39-31(20-29(38-39)25-8-5-17-36-21-25)23-6-4-7-24(19-23)33(42)37-30(32(35)41)18-22-9-15-28(40)16-10-22/h4-17,19-21,30,40H,18H2,1-3H3,(H2,35,41)(H,37,42)/t30-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide?
N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide has a molecular weight of 559.67 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide is sourced from PubChem (CID 69250990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).