N-[1-amino-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide

C33H39N5O3 — CID 10209549

IUPACN-[1-amino-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide
SMILESCC(C)(C)c1ccc(-n2nc(-c3ccccn3)cc2CCCCCC(=O)NC(Cc2cccc(O)c2)C(N)=O)cc1
InChIInChI=1S/C33H39N5O3/c1-33(2,3)24-15-17-25(18-16-24)38-26(22-29(37-38)28-13-7-8-19-35-28)11-5-4-6-14-31(40)36-30(32(34)41)21-23-10-9-12-27(39)20-23/h7-10,12-13,15-20,22,30,39H,4-6,11,14,21H2,1-3H3,(H2,34,41)(H,36,40)
InChIKeyFLLNYMMQHSLJQR-UHFFFAOYSA-N
MW553.71 g/mol
LogP5.25
Rot. Bonds12

About N-[1-amino-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide

N-[1-amino-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide (PubChem CID 10209549) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is N-[1-amino-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide.

Molecular Properties

Compound NameN-[1-amino-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide
PubChem CID10209549
Molecular FormulaC33H39N5O3
Molecular Weight553.71 g/mol
Exact Mass553.31
IUPAC NameN-[1-amino-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide
SMILESCC(C)(C)c1ccc(-n2nc(-c3ccccn3)cc2CCCCCC(=O)NC(Cc2cccc(O)c2)C(N)=O)cc1
InChIInChI=1S/C33H39N5O3/c1-33(2,3)24-15-17-25(18-16-24)38-26(22-29(37-38)28-13-7-8-19-35-28)11-5-4-6-14-31(40)36-30(32(34)41)21-23-10-9-12-27(39)20-23/h7-10,12-13,15-20,22,30,39H,4-6,11,14,21H2,1-3H3,(H2,34,41)(H,36,40)
InChIKeyFLLNYMMQHSLJQR-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-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide?
The IUPAC name of N-[1-amino-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide (CID 10209549) is N-[1-amino-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide.
What is the SMILES notation for N-[1-amino-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide?
The canonical SMILES for N-[1-amino-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide is CC(C)(C)c1ccc(-n2nc(-c3ccccn3)cc2CCCCCC(=O)NC(Cc2cccc(O)c2)C(N)=O)cc1.
What is the InChIKey of N-[1-amino-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide?
The InChIKey is FLLNYMMQHSLJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-33(2,3)24-15-17-25(18-16-24)38-26(22-29(37-38)28-13-7-8-19-35-28)11-5-4-6-14-31(40)36-30(32(34)41)21-23-10-9-12-27(39)20-23/h7-10,12-13,15-20,22,30,39H,4-6,11,14,21H2,1-3H3,(H2,34,41)(H,36,40).
What are the key properties of N-[1-amino-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide?
N-[1-amino-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide 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-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide is sourced from PubChem (CID 10209549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).