5-tert-butyl-3-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-1-N-(3-hydroxy-2,2-dimethylpropyl)benzene-1,3-dicarboxamide

C35H46N4O4 — CID 69164277

IUPAC5-tert-butyl-3-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-1-N-(3-hydroxy-2,2-dimethylpropyl)benzene-1,3-dicarboxamide
SMILESCc1ncc(NC(=O)c2cc(C(=O)NCC(C)(C)CO)cc(C(C)(C)C)c2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1
InChIInChI=1S/C35H46N4O4/c1-22-29(23-10-12-24(13-11-23)30(41)37-19-33(2,3)4)17-28(18-36-22)39-32(43)26-14-25(15-27(16-26)34(5,6)7)31(42)38-20-35(8,9)21-40/h10-18,40H,19-21H2,1-9H3,(H,37,41)(H,38,42)(H,39,43)
InChIKeyZBHBAEKRNIBAOC-UHFFFAOYSA-N
MW586.78 g/mol
LogP6.13
Rot. Bonds9

About 5-tert-butyl-3-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-1-N-(3-hydroxy-2,2-dimethylpropyl)benzene-1,3-dicarboxamide

5-tert-butyl-3-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-1-N-(3-hydroxy-2,2-dimethylpropyl)benzene-1,3-dicarboxamide (PubChem CID 69164277) has the molecular formula C35H46N4O4 and a molecular weight of 586.78 g/mol. Its IUPAC name is 5-tert-butyl-3-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-1-N-(3-hydroxy-2,2-dimethylpropyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-tert-butyl-3-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-1-N-(3-hydroxy-2,2-dimethylpropyl)benzene-1,3-dicarboxamide
PubChem CID69164277
Molecular FormulaC35H46N4O4
Molecular Weight586.78 g/mol
Exact Mass586.35
IUPAC Name5-tert-butyl-3-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-1-N-(3-hydroxy-2,2-dimethylpropyl)benzene-1,3-dicarboxamide
SMILESCc1ncc(NC(=O)c2cc(C(=O)NCC(C)(C)CO)cc(C(C)(C)C)c2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1
InChIInChI=1S/C35H46N4O4/c1-22-29(23-10-12-24(13-11-23)30(41)37-19-33(2,3)4)17-28(18-36-22)39-32(43)26-14-25(15-27(16-26)34(5,6)7)31(42)38-20-35(8,9)21-40/h10-18,40H,19-21H2,1-9H3,(H,37,41)(H,38,42)(H,39,43)
InChIKeyZBHBAEKRNIBAOC-UHFFFAOYSA-N
XLogP6.13
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-butyl-3-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]benzene-1,3-dicarboxamide
CID 69164404
tert-butyl 2-[[3-tert-butyl-5-[[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]carbamoyl]phenyl]methylamino]acetate
CID 69194990
5-tert-butyl-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-3-(4-ethyl-4H-pyridin-1-yl)-2-methoxybenzamide
CID 143628279
3-tert-butyl-5-cyano-N-[6-methyl-5-(6-methyl-3-pyridinyl)-3-pyridinyl]benzamide
CID 24937326
5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide
CID 24937958
3,5-dichloro-N-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]phenyl]benzamide
CID 55638196
N-[5-(4-acetylphenyl)-6-methyl-3-pyridinyl]-5-tert-butyl-3-cyano-2-methoxybenzamide
CID 24936823
N-[5-[6-(ethylamino)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 166656717
3-cyano-N-[5-[4-(2,2-dimethylpropylsulfamoyl)phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide
CID 69186747
N-(3-hydroxy-2,2-dimethylpropyl)-4-(propanoylamino)benzamide
CID 110178584
2-[4-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697747
methyl 3-tert-butyl-5-[[3-[5-(2,2-dimethylpropylcarbamoyl)-1,2-oxazol-3-yl]-4-methylphenyl]carbamoyl]benzoate
CID 69032612

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-1-N-(3-hydroxy-2,2-dimethylpropyl)benzene-1,3-dicarboxamide?
The IUPAC name of 5-tert-butyl-3-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-1-N-(3-hydroxy-2,2-dimethylpropyl)benzene-1,3-dicarboxamide (CID 69164277) is 5-tert-butyl-3-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-1-N-(3-hydroxy-2,2-dimethylpropyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-tert-butyl-3-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-1-N-(3-hydroxy-2,2-dimethylpropyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 5-tert-butyl-3-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-1-N-(3-hydroxy-2,2-dimethylpropyl)benzene-1,3-dicarboxamide is Cc1ncc(NC(=O)c2cc(C(=O)NCC(C)(C)CO)cc(C(C)(C)C)c2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1.
What is the InChIKey of 5-tert-butyl-3-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-1-N-(3-hydroxy-2,2-dimethylpropyl)benzene-1,3-dicarboxamide?
The InChIKey is ZBHBAEKRNIBAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O4/c1-22-29(23-10-12-24(13-11-23)30(41)37-19-33(2,3)4)17-28(18-36-22)39-32(43)26-14-25(15-27(16-26)34(5,6)7)31(42)38-20-35(8,9)21-40/h10-18,40H,19-21H2,1-9H3,(H,37,41)(H,38,42)(H,39,43).
What are the key properties of 5-tert-butyl-3-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-1-N-(3-hydroxy-2,2-dimethylpropyl)benzene-1,3-dicarboxamide?
5-tert-butyl-3-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-1-N-(3-hydroxy-2,2-dimethylpropyl)benzene-1,3-dicarboxamide has a molecular weight of 586.78 g/mol, XLogP of 6.13, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-1-N-(3-hydroxy-2,2-dimethylpropyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 69164277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).