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

C33H39N5O3 — CID 10144065

IUPACN-[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide
SMILESCC(C)(C)c1ccc(-n2nc(-c3ccccn3)cc2CCCCC(=O)NC(CCc2ccc(O)cc2)C(N)=O)cc1
InChIInChI=1S/C33H39N5O3/c1-33(2,3)24-14-16-25(17-15-24)38-26(22-30(37-38)28-9-6-7-21-35-28)8-4-5-10-31(40)36-29(32(34)41)20-13-23-11-18-27(39)19-12-23/h6-7,9,11-12,14-19,21-22,29,39H,4-5,8,10,13,20H2,1-3H3,(H2,34,41)(H,36,40)
InChIKeyYMAIXRHYFHKRDL-UHFFFAOYSA-N
MW553.71 g/mol
LogP5.25
Rot. Bonds12

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

N-[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide (PubChem CID 10144065) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is N-[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide.

Molecular Properties

Compound NameN-[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide
PubChem CID10144065
Molecular FormulaC33H39N5O3
Molecular Weight553.71 g/mol
Exact Mass553.31
IUPAC NameN-[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide
SMILESCC(C)(C)c1ccc(-n2nc(-c3ccccn3)cc2CCCCC(=O)NC(CCc2ccc(O)cc2)C(N)=O)cc1
InChIInChI=1S/C33H39N5O3/c1-33(2,3)24-14-16-25(17-15-24)38-26(22-30(37-38)28-9-6-7-21-35-28)8-4-5-10-31(40)36-29(32(34)41)20-13-23-11-18-27(39)19-12-23/h6-7,9,11-12,14-19,21-22,29,39H,4-5,8,10,13,20H2,1-3H3,(H2,34,41)(H,36,40)
InChIKeyYMAIXRHYFHKRDL-UHFFFAOYSA-N
XLogP5.25
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide?
The IUPAC name of N-[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide (CID 10144065) is N-[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide.
What is the SMILES notation for N-[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide?
The canonical SMILES for N-[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide is CC(C)(C)c1ccc(-n2nc(-c3ccccn3)cc2CCCCC(=O)NC(CCc2ccc(O)cc2)C(N)=O)cc1.
What is the InChIKey of N-[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide?
The InChIKey is YMAIXRHYFHKRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-33(2,3)24-14-16-25(17-15-24)38-26(22-30(37-38)28-9-6-7-21-35-28)8-4-5-10-31(40)36-29(32(34)41)20-13-23-11-18-27(39)19-12-23/h6-7,9,11-12,14-19,21-22,29,39H,4-5,8,10,13,20H2,1-3H3,(H2,34,41)(H,36,40).
What are the key properties of N-[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide?
N-[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide has a molecular weight of 553.71 g/mol, XLogP of 5.25, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide is sourced from PubChem (CID 10144065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).