4-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)-4-methoxypyrimidin-2-yl]phenyl]-3-oxobutan-2-yl]benzamide

C39H47N3O4 — CID 123363934

IUPAC4-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)-4-methoxypyrimidin-2-yl]phenyl]-3-oxobutan-2-yl]benzamide
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)cc4)C(C)=O)cc3)nc2OC)cc1
InChIInChI=1S/C39H47N3O4/c1-7-8-9-10-11-24-46-33-22-18-29(19-23-33)34-26-40-36(42-38(34)45-6)30-14-12-28(13-15-30)25-35(27(2)43)41-37(44)31-16-20-32(21-17-31)39(3,4)5/h12-23,26,35H,7-11,24-25H2,1-6H3,(H,41,44)
InChIKeyVQVPOOVCMLZAAU-UHFFFAOYSA-N
MW621.82 g/mol
LogP8.40
Rot. Bonds15

About 4-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)-4-methoxypyrimidin-2-yl]phenyl]-3-oxobutan-2-yl]benzamide

4-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)-4-methoxypyrimidin-2-yl]phenyl]-3-oxobutan-2-yl]benzamide (PubChem CID 123363934) has the molecular formula C39H47N3O4 and a molecular weight of 621.82 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)-4-methoxypyrimidin-2-yl]phenyl]-3-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)-4-methoxypyrimidin-2-yl]phenyl]-3-oxobutan-2-yl]benzamide
PubChem CID123363934
Molecular FormulaC39H47N3O4
Molecular Weight621.82 g/mol
Exact Mass621.36
IUPAC Name4-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)-4-methoxypyrimidin-2-yl]phenyl]-3-oxobutan-2-yl]benzamide
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)cc4)C(C)=O)cc3)nc2OC)cc1
InChIInChI=1S/C39H47N3O4/c1-7-8-9-10-11-24-46-33-22-18-29(19-23-33)34-26-40-36(42-38(34)45-6)30-14-12-28(13-15-30)25-35(27(2)43)41-37(44)31-16-20-32(21-17-31)39(3,4)5/h12-23,26,35H,7-11,24-25H2,1-6H3,(H,41,44)
InChIKeyVQVPOOVCMLZAAU-UHFFFAOYSA-N
XLogP8.40
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.82
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
CID 86582069
4-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide
CID 144758545
2-[(4-tert-butylbenzoyl)amino]-3-[4-[6-(4-heptoxyphenyl)pyridazin-3-yl]phenyl]propanoic acid
CID 123791132
4-tert-butyl-N-[1-(2,2-dihydroxyethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]benzamide
CID 123469173
2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-dimethylbutanoic acid
CID 123588032
2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid;ethane
CID 144758592
tert-butyl 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetate;ethane;hexane
CID 144758624
tert-butyl 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetate;ethane
CID 145099109
2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid;1-tert-butyl-4-methylbenzene;ethane
CID 144758590
2-[(4-ethylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
CID 123527304
(3S)-3-amino-4-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]butan-2-one;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]propanoic acid
CID 158755167
[2-(4-heptoxyphenyl)-2-oxoethyl] 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 86689660

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)-4-methoxypyrimidin-2-yl]phenyl]-3-oxobutan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)-4-methoxypyrimidin-2-yl]phenyl]-3-oxobutan-2-yl]benzamide (CID 123363934) is 4-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)-4-methoxypyrimidin-2-yl]phenyl]-3-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)-4-methoxypyrimidin-2-yl]phenyl]-3-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)-4-methoxypyrimidin-2-yl]phenyl]-3-oxobutan-2-yl]benzamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)cc4)C(C)=O)cc3)nc2OC)cc1.
What is the InChIKey of 4-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)-4-methoxypyrimidin-2-yl]phenyl]-3-oxobutan-2-yl]benzamide?
The InChIKey is VQVPOOVCMLZAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N3O4/c1-7-8-9-10-11-24-46-33-22-18-29(19-23-33)34-26-40-36(42-38(34)45-6)30-14-12-28(13-15-30)25-35(27(2)43)41-37(44)31-16-20-32(21-17-31)39(3,4)5/h12-23,26,35H,7-11,24-25H2,1-6H3,(H,41,44).
What are the key properties of 4-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)-4-methoxypyrimidin-2-yl]phenyl]-3-oxobutan-2-yl]benzamide?
4-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)-4-methoxypyrimidin-2-yl]phenyl]-3-oxobutan-2-yl]benzamide has a molecular weight of 621.82 g/mol, XLogP of 8.40, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)-4-methoxypyrimidin-2-yl]phenyl]-3-oxobutan-2-yl]benzamide is sourced from PubChem (CID 123363934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).