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

C37H47N5O3 — CID 10167801

IUPACN-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide
SMILESCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)CCCCCc1cc(-c2ccccn2)nn1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C37H47N5O3/c1-5-6-23-39-36(45)34(25-27-15-21-31(43)22-16-27)40-35(44)14-9-7-8-12-30-26-33(32-13-10-11-24-38-32)41-42(30)29-19-17-28(18-20-29)37(2,3)4/h10-11,13,15-22,24,26,34,43H,5-9,12,14,23,25H2,1-4H3,(H,39,45)(H,40,44)
InChIKeyJZJUJWKACGZRIX-UHFFFAOYSA-N
MW609.82 g/mol
LogP6.68
Rot. Bonds15

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

N-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide (PubChem CID 10167801) has the molecular formula C37H47N5O3 and a molecular weight of 609.82 g/mol. Its IUPAC name is N-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide.

Molecular Properties

Compound NameN-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide
PubChem CID10167801
Molecular FormulaC37H47N5O3
Molecular Weight609.82 g/mol
Exact Mass609.37
IUPAC NameN-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide
SMILESCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)CCCCCc1cc(-c2ccccn2)nn1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C37H47N5O3/c1-5-6-23-39-36(45)34(25-27-15-21-31(43)22-16-27)40-35(44)14-9-7-8-12-30-26-33(32-13-10-11-24-38-32)41-42(30)29-19-17-28(18-20-29)37(2,3)4/h10-11,13,15-22,24,26,34,43H,5-9,12,14,23,25H2,1-4H3,(H,39,45)(H,40,44)
InChIKeyJZJUJWKACGZRIX-UHFFFAOYSA-N
XLogP6.68
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.82
LogP ≤ 56.68
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-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide?
The IUPAC name of N-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide (CID 10167801) is N-[1-(butylamino)-3-(4-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-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide?
The canonical SMILES for N-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide is CCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)CCCCCc1cc(-c2ccccn2)nn1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide?
The InChIKey is JZJUJWKACGZRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O3/c1-5-6-23-39-36(45)34(25-27-15-21-31(43)22-16-27)40-35(44)14-9-7-8-12-30-26-33(32-13-10-11-24-38-32)41-42(30)29-19-17-28(18-20-29)37(2,3)4/h10-11,13,15-22,24,26,34,43H,5-9,12,14,23,25H2,1-4H3,(H,39,45)(H,40,44).
What are the key properties of N-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide?
N-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide has a molecular weight of 609.82 g/mol, XLogP of 6.68, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide is sourced from PubChem (CID 10167801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).