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

C38H35N5O3 — CID 69250892

IUPACN-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]benzamide
SMILESCC(C)(C)c1ccc(-n2nc(-c3cc4ccccc4cn3)cc2-c2cccc(C(=O)NC(=O)[C@@H](N)Cc3ccc(O)cc3)c2)cc1
InChIInChI=1S/C38H35N5O3/c1-38(2,3)29-13-15-30(16-14-29)43-35(22-34(42-43)33-21-25-7-4-5-8-28(25)23-40-33)26-9-6-10-27(20-26)36(45)41-37(46)32(39)19-24-11-17-31(44)18-12-24/h4-18,20-23,32,44H,19,39H2,1-3H3,(H,41,45,46)/t32-/m0/s1
InChIKeyATKHZGNZPQRUJM-YTTGMZPUSA-N
MW609.73 g/mol
LogP6.58
Rot. Bonds7

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

N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]benzamide (PubChem CID 69250892) has the molecular formula C38H35N5O3 and a molecular weight of 609.73 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]benzamide
PubChem CID69250892
Molecular FormulaC38H35N5O3
Molecular Weight609.73 g/mol
Exact Mass609.27
IUPAC NameN-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]benzamide
SMILESCC(C)(C)c1ccc(-n2nc(-c3cc4ccccc4cn3)cc2-c2cccc(C(=O)NC(=O)[C@@H](N)Cc3ccc(O)cc3)c2)cc1
InChIInChI=1S/C38H35N5O3/c1-38(2,3)29-13-15-30(16-14-29)43-35(22-34(42-43)33-21-25-7-4-5-8-28(25)23-40-33)26-9-6-10-27(20-26)36(45)41-37(46)32(39)19-24-11-17-31(44)18-12-24/h4-18,20-23,32,44H,19,39H2,1-3H3,(H,41,45,46)/t32-/m0/s1
InChIKeyATKHZGNZPQRUJM-YTTGMZPUSA-N
XLogP6.58
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]benzamide?
The IUPAC name of N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]benzamide (CID 69250892) is N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]benzamide.
What is the SMILES notation for N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]benzamide?
The canonical SMILES for N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]benzamide is CC(C)(C)c1ccc(-n2nc(-c3cc4ccccc4cn3)cc2-c2cccc(C(=O)NC(=O)[C@@H](N)Cc3ccc(O)cc3)c2)cc1.
What is the InChIKey of N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]benzamide?
The InChIKey is ATKHZGNZPQRUJM-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H35N5O3/c1-38(2,3)29-13-15-30(16-14-29)43-35(22-34(42-43)33-21-25-7-4-5-8-28(25)23-40-33)26-9-6-10-27(20-26)36(45)41-37(46)32(39)19-24-11-17-31(44)18-12-24/h4-18,20-23,32,44H,19,39H2,1-3H3,(H,41,45,46)/t32-/m0/s1.
What are the key properties of N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]benzamide?
N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]benzamide has a molecular weight of 609.73 g/mol, XLogP of 6.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]benzamide is sourced from PubChem (CID 69250892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).