N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[2-(4-tert-butylphenyl)-6-pyridin-4-yl-3H-pyridazin-4-yl]pentanamide

C33H39N5O3 — CID 142226013

IUPACN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[2-(4-tert-butylphenyl)-6-pyridin-4-yl-3H-pyridazin-4-yl]pentanamide
SMILESCC(C)(C)c1ccc(N2CC(CCCCC(=O)NC(Cc3ccc(O)cc3)C(N)=O)=CC(c3ccncc3)=N2)cc1
InChIInChI=1S/C33H39N5O3/c1-33(2,3)26-10-12-27(13-11-26)38-22-24(21-29(37-38)25-16-18-35-19-17-25)6-4-5-7-31(40)36-30(32(34)41)20-23-8-14-28(39)15-9-23/h8-19,21,30,39H,4-7,20,22H2,1-3H3,(H2,34,41)(H,36,40)
InChIKeyOVPPNTDLLSDFSW-UHFFFAOYSA-N
MW553.71 g/mol
LogP5.01
Rot. Bonds11

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

N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[2-(4-tert-butylphenyl)-6-pyridin-4-yl-3H-pyridazin-4-yl]pentanamide (PubChem CID 142226013) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[2-(4-tert-butylphenyl)-6-pyridin-4-yl-3H-pyridazin-4-yl]pentanamide.

Molecular Properties

Compound NameN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[2-(4-tert-butylphenyl)-6-pyridin-4-yl-3H-pyridazin-4-yl]pentanamide
PubChem CID142226013
Molecular FormulaC33H39N5O3
Molecular Weight553.71 g/mol
Exact Mass553.31
IUPAC NameN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[2-(4-tert-butylphenyl)-6-pyridin-4-yl-3H-pyridazin-4-yl]pentanamide
SMILESCC(C)(C)c1ccc(N2CC(CCCCC(=O)NC(Cc3ccc(O)cc3)C(N)=O)=CC(c3ccncc3)=N2)cc1
InChIInChI=1S/C33H39N5O3/c1-33(2,3)26-10-12-27(13-11-26)38-22-24(21-29(37-38)25-16-18-35-19-17-25)6-4-5-7-31(40)36-30(32(34)41)20-23-8-14-28(39)15-9-23/h8-19,21,30,39H,4-7,20,22H2,1-3H3,(H2,34,41)(H,36,40)
InChIKeyOVPPNTDLLSDFSW-UHFFFAOYSA-N
XLogP5.01
TPSA120.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 55.01
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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Related Compounds

N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-5-pyridin-4-ylpyrazol-3-yl]pentanamide
CID 69251677
N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[1-(4-tert-butylphenyl)-3-(1-oxidopyridin-1-ium-4-yl)pyrazol-5-yl]amino]butanamide
CID 69251498
3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanamide
CID 71080092
N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]pentanamide
CID 20810346
4-[(2S)-3-amino-2-[6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanoylamino]-3-oxopropyl]benzamide
CID 69248749
(2S)-2-[acetyl-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propyl]amino]-3-(4-hydroxyphenyl)propanamide
CID 69252590
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-6-[1-(4-propan-2-ylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide;N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide;N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide;N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-propan-2-ylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide
CID 158618701
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-propan-2-ylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide
CID 10119039
N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide
CID 69250990
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-6-(4-tert-butyl-2-methylphenoxy)hexanamide
CID 5001654
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 23453623

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[2-(4-tert-butylphenyl)-6-pyridin-4-yl-3H-pyridazin-4-yl]pentanamide?
The IUPAC name of 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) is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[2-(4-tert-butylphenyl)-6-pyridin-4-yl-3H-pyridazin-4-yl]pentanamide.
What is the SMILES notation for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[2-(4-tert-butylphenyl)-6-pyridin-4-yl-3H-pyridazin-4-yl]pentanamide?
The canonical SMILES for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[2-(4-tert-butylphenyl)-6-pyridin-4-yl-3H-pyridazin-4-yl]pentanamide is CC(C)(C)c1ccc(N2CC(CCCCC(=O)NC(Cc3ccc(O)cc3)C(N)=O)=CC(c3ccncc3)=N2)cc1.
What is the InChIKey of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[2-(4-tert-butylphenyl)-6-pyridin-4-yl-3H-pyridazin-4-yl]pentanamide?
The InChIKey is OVPPNTDLLSDFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-33(2,3)26-10-12-27(13-11-26)38-22-24(21-29(37-38)25-16-18-35-19-17-25)6-4-5-7-31(40)36-30(32(34)41)20-23-8-14-28(39)15-9-23/h8-19,21,30,39H,4-7,20,22H2,1-3H3,(H2,34,41)(H,36,40).
What are the key properties of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[2-(4-tert-butylphenyl)-6-pyridin-4-yl-3H-pyridazin-4-yl]pentanamide?
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[2-(4-tert-butylphenyl)-6-pyridin-4-yl-3H-pyridazin-4-yl]pentanamide has a molecular weight of 553.71 g/mol, XLogP of 5.01, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[2-(4-tert-butylphenyl)-6-pyridin-4-yl-3H-pyridazin-4-yl]pentanamide is sourced from PubChem (CID 142226013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).