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

C32H37N5O3 — CID 69251677

IUPACN-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-5-pyridin-4-ylpyrazol-3-yl]pentanamide
SMILESCC(C)(C)c1ccc(-n2nc(CCCCC(=O)NC(=O)[C@@H](N)Cc3ccc(O)cc3)cc2-c2ccncc2)cc1
InChIInChI=1S/C32H37N5O3/c1-32(2,3)24-10-12-26(13-11-24)37-29(23-16-18-34-19-17-23)21-25(36-37)6-4-5-7-30(39)35-31(40)28(33)20-22-8-14-27(38)15-9-22/h8-19,21,28,38H,4-7,20,33H2,1-3H3,(H,35,39,40)/t28-/m0/s1
InChIKeySOBANQLKKZAPDL-NDEPHWFRSA-N
MW539.68 g/mol
LogP4.86
Rot. Bonds10

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

N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-5-pyridin-4-ylpyrazol-3-yl]pentanamide (PubChem CID 69251677) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-5-pyridin-4-ylpyrazol-3-yl]pentanamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-5-pyridin-4-ylpyrazol-3-yl]pentanamide
PubChem CID69251677
Molecular FormulaC32H37N5O3
Molecular Weight539.68 g/mol
Exact Mass539.29
IUPAC NameN-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-5-pyridin-4-ylpyrazol-3-yl]pentanamide
SMILESCC(C)(C)c1ccc(-n2nc(CCCCC(=O)NC(=O)[C@@H](N)Cc3ccc(O)cc3)cc2-c2ccncc2)cc1
InChIInChI=1S/C32H37N5O3/c1-32(2,3)24-10-12-26(13-11-24)37-29(23-16-18-34-19-17-23)21-25(36-37)6-4-5-7-30(39)35-31(40)28(33)20-22-8-14-27(38)15-9-22/h8-19,21,28,38H,4-7,20,33H2,1-3H3,(H,35,39,40)/t28-/m0/s1
InChIKeySOBANQLKKZAPDL-NDEPHWFRSA-N
XLogP4.86
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 54.86
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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Related Compounds

N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]pentanamide
CID 20810346
N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]butanamide
CID 22385838
N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide
CID 69250310
N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide
CID 69249098
N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-oxidopyridin-1-ium-4-yl)pyrazol-5-yl]amino]butanamide
CID 69251501
N-[(2S)-2-amino-3-[4-(hydroxymethyl)phenyl]propanoyl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide
CID 69252001
N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-propan-2-ylphenyl)-3-pyridin-3-ylpyrazol-5-yl]pentanamide
CID 22385851
N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazol-5-yl]amino]butanamide
CID 22385849
N-acetyl-2-amino-N-[3-[[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]amino]propyl]-3-(4-hydroxyphenyl)propanamide
CID 22385835
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[2-(4-tert-butylphenyl)-6-pyridin-4-yl-3H-pyridazin-4-yl]pentanamide
CID 142226013
(2S)-2-[acetyl-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propyl]amino]-3-(4-hydroxyphenyl)propanamide
CID 69252590
N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-5-(1-butyl-3-quinolin-6-ylpyrazol-5-yl)pentanamide
CID 22385800

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-5-pyridin-4-ylpyrazol-3-yl]pentanamide?
The IUPAC name of N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-5-pyridin-4-ylpyrazol-3-yl]pentanamide (CID 69251677) is N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-5-pyridin-4-ylpyrazol-3-yl]pentanamide.
What is the SMILES notation for N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-5-pyridin-4-ylpyrazol-3-yl]pentanamide?
The canonical SMILES for N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-5-pyridin-4-ylpyrazol-3-yl]pentanamide is CC(C)(C)c1ccc(-n2nc(CCCCC(=O)NC(=O)[C@@H](N)Cc3ccc(O)cc3)cc2-c2ccncc2)cc1.
What is the InChIKey of N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-5-pyridin-4-ylpyrazol-3-yl]pentanamide?
The InChIKey is SOBANQLKKZAPDL-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-32(2,3)24-10-12-26(13-11-24)37-29(23-16-18-34-19-17-23)21-25(36-37)6-4-5-7-30(39)35-31(40)28(33)20-22-8-14-27(38)15-9-22/h8-19,21,28,38H,4-7,20,33H2,1-3H3,(H,35,39,40)/t28-/m0/s1.
What are the key properties of N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-5-pyridin-4-ylpyrazol-3-yl]pentanamide?
N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-5-pyridin-4-ylpyrazol-3-yl]pentanamide has a molecular weight of 539.68 g/mol, XLogP of 4.86, 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)-5-pyridin-4-ylpyrazol-3-yl]pentanamide is sourced from PubChem (CID 69251677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).