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

C36H39N5O3 — CID 69250310

IUPACN-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide
SMILESCC(C)(C)c1ccc(-n2nc(-c3cc4ccccc4cn3)cc2CCCCC(=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)cc1
InChIInChI=1S/C36H39N5O3/c1-36(2,3)27-14-16-28(17-15-27)41-29(22-33(40-41)32-21-25-8-4-5-9-26(25)23-38-32)10-6-7-11-34(43)39-35(44)31(37)20-24-12-18-30(42)19-13-24/h4-5,8-9,12-19,21-23,31,42H,6-7,10-11,20,37H2,1-3H3,(H,39,43,44)/t31-/m0/s1
InChIKeyCCHPYCQKMSYGPQ-HKBQPEDESA-N
MW589.74 g/mol
LogP6.02
Rot. Bonds10

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

N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide (PubChem CID 69250310) has the molecular formula C36H39N5O3 and a molecular weight of 589.74 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide
PubChem CID69250310
Molecular FormulaC36H39N5O3
Molecular Weight589.74 g/mol
Exact Mass589.31
IUPAC NameN-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide
SMILESCC(C)(C)c1ccc(-n2nc(-c3cc4ccccc4cn3)cc2CCCCC(=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)cc1
InChIInChI=1S/C36H39N5O3/c1-36(2,3)27-14-16-28(17-15-27)41-29(22-33(40-41)32-21-25-8-4-5-9-26(25)23-38-32)10-6-7-11-34(43)39-35(44)31(37)20-24-12-18-30(42)19-13-24/h4-5,8-9,12-19,21-23,31,42H,6-7,10-11,20,37H2,1-3H3,(H,39,43,44)/t31-/m0/s1
InChIKeyCCHPYCQKMSYGPQ-HKBQPEDESA-N
XLogP6.02
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide?
The IUPAC name of N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide (CID 69250310) is N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide.
What is the SMILES notation for N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide?
The canonical SMILES for N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide is CC(C)(C)c1ccc(-n2nc(-c3cc4ccccc4cn3)cc2CCCCC(=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)cc1.
What is the InChIKey of N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide?
The InChIKey is CCHPYCQKMSYGPQ-HKBQPEDESA-N. The full InChI is InChI=1S/C36H39N5O3/c1-36(2,3)27-14-16-28(17-15-27)41-29(22-33(40-41)32-21-25-8-4-5-9-26(25)23-38-32)10-6-7-11-34(43)39-35(44)31(37)20-24-12-18-30(42)19-13-24/h4-5,8-9,12-19,21-23,31,42H,6-7,10-11,20,37H2,1-3H3,(H,39,43,44)/t31-/m0/s1.
What are the key properties of N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide?
N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide has a molecular weight of 589.74 g/mol, XLogP of 6.02, 10 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]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide is sourced from PubChem (CID 69250310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).