methyl 4-[[[4-[5-[4-(5-tert-butyl-2-methoxyphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate

C37H40N2O5 — CID 143628532

IUPACmethyl 4-[[[4-[5-[4-(5-tert-butyl-2-methoxyphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2ccc(-c3cc(CCCC(=O)c4cc(C(C)(C)C)ccc4OC)cnc3C)cc2)cc1
InChIInChI=1S/C37H40N2O5/c1-24-31(27-14-16-28(17-15-27)35(41)39-22-25-10-12-29(13-11-25)36(42)44-6)20-26(23-38-24)8-7-9-33(40)32-21-30(37(2,3)4)18-19-34(32)43-5/h10-21,23H,7-9,22H2,1-6H3,(H,39,41)
InChIKeyNNUWWYDIOSMWEU-UHFFFAOYSA-N
MW592.74 g/mol
LogP7.29
Rot. Bonds11

About methyl 4-[[[4-[5-[4-(5-tert-butyl-2-methoxyphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate

methyl 4-[[[4-[5-[4-(5-tert-butyl-2-methoxyphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate (PubChem CID 143628532) has the molecular formula C37H40N2O5 and a molecular weight of 592.74 g/mol. Its IUPAC name is methyl 4-[[[4-[5-[4-(5-tert-butyl-2-methoxyphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-[5-[4-(5-tert-butyl-2-methoxyphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate
PubChem CID143628532
Molecular FormulaC37H40N2O5
Molecular Weight592.74 g/mol
Exact Mass592.29
IUPAC Namemethyl 4-[[[4-[5-[4-(5-tert-butyl-2-methoxyphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2ccc(-c3cc(CCCC(=O)c4cc(C(C)(C)C)ccc4OC)cnc3C)cc2)cc1
InChIInChI=1S/C37H40N2O5/c1-24-31(27-14-16-28(17-15-27)35(41)39-22-25-10-12-29(13-11-25)36(42)44-6)20-26(23-38-24)8-7-9-33(40)32-21-30(37(2,3)4)18-19-34(32)43-5/h10-21,23H,7-9,22H2,1-6H3,(H,39,41)
InChIKeyNNUWWYDIOSMWEU-UHFFFAOYSA-N
XLogP7.29
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[[4-[5-[4-(5-tert-butyl-2-methoxyphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate with MolForge

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Related Compounds

5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide
CID 24937958
4-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)butan-1-one
CID 160827198
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512
N-[(4-tert-butylphenyl)methyl]-4-methylbenzamide
CID 97423443
methyl 5-[[(4-fluorobenzoyl)amino]methyl]-2-methoxybenzoate
CID 18113005
methyl 4-[[[2-(2-methoxy-5-methylphenyl)acetyl]amino]methyl]benzoate
CID 18106700
methyl 4-[(3-methoxy-4-propoxyphenyl)methylcarbamoyl]benzoate
CID 46409549
methyl 4-[2-methoxy-4-(3-methoxypropyl)phenyl]benzoate
CID 22730612
3-acetamido-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 110764229
3-bromo-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 27259778
1-N,3-N-bis[(4-fluorophenyl)methyl]-4-methoxybenzene-1,3-dicarboxamide
CID 71761549
methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
CID 163207822

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-[5-[4-(5-tert-butyl-2-methoxyphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[4-[5-[4-(5-tert-butyl-2-methoxyphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate (CID 143628532) is methyl 4-[[[4-[5-[4-(5-tert-butyl-2-methoxyphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-[5-[4-(5-tert-butyl-2-methoxyphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[4-[5-[4-(5-tert-butyl-2-methoxyphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2ccc(-c3cc(CCCC(=O)c4cc(C(C)(C)C)ccc4OC)cnc3C)cc2)cc1.
What is the InChIKey of methyl 4-[[[4-[5-[4-(5-tert-butyl-2-methoxyphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate?
The InChIKey is NNUWWYDIOSMWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O5/c1-24-31(27-14-16-28(17-15-27)35(41)39-22-25-10-12-29(13-11-25)36(42)44-6)20-26(23-38-24)8-7-9-33(40)32-21-30(37(2,3)4)18-19-34(32)43-5/h10-21,23H,7-9,22H2,1-6H3,(H,39,41).
What are the key properties of methyl 4-[[[4-[5-[4-(5-tert-butyl-2-methoxyphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate?
methyl 4-[[[4-[5-[4-(5-tert-butyl-2-methoxyphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate has a molecular weight of 592.74 g/mol, XLogP of 7.29, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-[5-[4-(5-tert-butyl-2-methoxyphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate is sourced from PubChem (CID 143628532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).