N-[4-[[1-[4-tert-butyl-3-[[4-[2-(4-tert-butylbenzoyl)-8-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-8-oxooctanoyl]phenoxy]methyl]phenyl]-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl]amino]phenyl]-1-(4-tert-butylphenyl)-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide

C79H103N5O6 — CID 134350558

IUPACN-[4-[[1-[4-tert-butyl-3-[[4-[2-(4-tert-butylbenzoyl)-8-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-8-oxooctanoyl]phenoxy]methyl]phenyl]-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl]amino]phenyl]-1-(4-tert-butylphenyl)-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide
SMILESCC(C)CN1C=C(C(=O)CCCCCC(C(=O)c2ccc(OCc3cc(N4C=C(C(=O)Nc5ccc(NC(=O)C6=CN(c7ccc(C(C)(C)C)cc7)CCC6(C)C)cc5)C(C)(C)CC4)ccc3C(C)(C)C)cc2)C(=O)c2ccc(C(C)(C)C)cc2)C(C)(C)CC1
InChIInChI=1S/C79H103N5O6/c1-53(2)48-82-44-41-77(12,13)66(49-82)69(85)22-20-18-19-21-64(70(86)54-23-27-57(28-24-54)74(3,4)5)71(87)55-25-38-63(39-26-55)90-52-56-47-62(37-40-65(56)76(9,10)11)84-46-43-79(16,17)68(51-84)73(89)81-60-33-31-59(32-34-60)80-72(88)67-50-83(45-42-78(67,14)15)61-35-29-58(30-36-61)75(6,7)8/h23-40,47,49-51,53,64H,18-22,41-46,48,52H2,1-17H3,(H,80,88)(H,81,89)
InChIKeyNFSDTFUZSGEHHC-UHFFFAOYSA-N
MW1218.72 g/mol
LogP18.15
Rot. Bonds22

About N-[4-[[1-[4-tert-butyl-3-[[4-[2-(4-tert-butylbenzoyl)-8-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-8-oxooctanoyl]phenoxy]methyl]phenyl]-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl]amino]phenyl]-1-(4-tert-butylphenyl)-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide

N-[4-[[1-[4-tert-butyl-3-[[4-[2-(4-tert-butylbenzoyl)-8-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-8-oxooctanoyl]phenoxy]methyl]phenyl]-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl]amino]phenyl]-1-(4-tert-butylphenyl)-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide (PubChem CID 134350558) has the molecular formula C79H103N5O6 and a molecular weight of 1218.72 g/mol. Its IUPAC name is N-[4-[[1-[4-tert-butyl-3-[[4-[2-(4-tert-butylbenzoyl)-8-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-8-oxooctanoyl]phenoxy]methyl]phenyl]-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl]amino]phenyl]-1-(4-tert-butylphenyl)-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[1-[4-tert-butyl-3-[[4-[2-(4-tert-butylbenzoyl)-8-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-8-oxooctanoyl]phenoxy]methyl]phenyl]-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl]amino]phenyl]-1-(4-tert-butylphenyl)-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide
PubChem CID134350558
Molecular FormulaC79H103N5O6
Molecular Weight1218.72 g/mol
Exact Mass1217.79
IUPAC NameN-[4-[[1-[4-tert-butyl-3-[[4-[2-(4-tert-butylbenzoyl)-8-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-8-oxooctanoyl]phenoxy]methyl]phenyl]-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl]amino]phenyl]-1-(4-tert-butylphenyl)-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide
SMILESCC(C)CN1C=C(C(=O)CCCCCC(C(=O)c2ccc(OCc3cc(N4C=C(C(=O)Nc5ccc(NC(=O)C6=CN(c7ccc(C(C)(C)C)cc7)CCC6(C)C)cc5)C(C)(C)CC4)ccc3C(C)(C)C)cc2)C(=O)c2ccc(C(C)(C)C)cc2)C(C)(C)CC1
InChIInChI=1S/C79H103N5O6/c1-53(2)48-82-44-41-77(12,13)66(49-82)69(85)22-20-18-19-21-64(70(86)54-23-27-57(28-24-54)74(3,4)5)71(87)55-25-38-63(39-26-55)90-52-56-47-62(37-40-65(56)76(9,10)11)84-46-43-79(16,17)68(51-84)73(89)81-60-33-31-59(32-34-60)80-72(88)67-50-83(45-42-78(67,14)15)61-35-29-58(30-36-61)75(6,7)8/h23-40,47,49-51,53,64H,18-22,41-46,48,52H2,1-17H3,(H,80,88)(H,81,89)
InChIKeyNFSDTFUZSGEHHC-UHFFFAOYSA-N
XLogP18.15
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001218.72
LogP ≤ 518.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[4-[[1-[4-tert-butyl-3-[[4-[2-(4-tert-butylbenzoyl)-8-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-8-oxooctanoyl]phenoxy]methyl]phenyl]-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl]amino]phenyl]-1-(4-tert-butylphenyl)-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]benzamide
CID 4944053
4-tert-butyl-N-[4-(2-hydroxyethoxy)phenyl]benzamide
CID 14698589
4-tert-butyl-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4930158
2-(4-tert-butylphenoxy)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
CID 4262797
4-tert-butyl-N-[4-[(octanoylamino)carbamoyl]phenyl]benzamide
CID 4958813
N-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-methylpropanamide
CID 163343246
methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
CID 19173575
4-[4-(4-tert-butylphenoxy)butanoylamino]benzamide
CID 2677123
4-tert-butyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide
CID 9252674
N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]pentanediamide
CID 17235324
N-[4-[[(4-tert-butylbenzoyl)amino]carbamoyl]phenyl]-2-methylpropanamide
CID 4925295
5-[(4-tert-butylphenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide
CID 19452355

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[4-tert-butyl-3-[[4-[2-(4-tert-butylbenzoyl)-8-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-8-oxooctanoyl]phenoxy]methyl]phenyl]-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl]amino]phenyl]-1-(4-tert-butylphenyl)-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide?
The IUPAC name of N-[4-[[1-[4-tert-butyl-3-[[4-[2-(4-tert-butylbenzoyl)-8-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-8-oxooctanoyl]phenoxy]methyl]phenyl]-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl]amino]phenyl]-1-(4-tert-butylphenyl)-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide (CID 134350558) is N-[4-[[1-[4-tert-butyl-3-[[4-[2-(4-tert-butylbenzoyl)-8-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-8-oxooctanoyl]phenoxy]methyl]phenyl]-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl]amino]phenyl]-1-(4-tert-butylphenyl)-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for N-[4-[[1-[4-tert-butyl-3-[[4-[2-(4-tert-butylbenzoyl)-8-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-8-oxooctanoyl]phenoxy]methyl]phenyl]-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl]amino]phenyl]-1-(4-tert-butylphenyl)-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide?
The canonical SMILES for N-[4-[[1-[4-tert-butyl-3-[[4-[2-(4-tert-butylbenzoyl)-8-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-8-oxooctanoyl]phenoxy]methyl]phenyl]-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl]amino]phenyl]-1-(4-tert-butylphenyl)-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide is CC(C)CN1C=C(C(=O)CCCCCC(C(=O)c2ccc(OCc3cc(N4C=C(C(=O)Nc5ccc(NC(=O)C6=CN(c7ccc(C(C)(C)C)cc7)CCC6(C)C)cc5)C(C)(C)CC4)ccc3C(C)(C)C)cc2)C(=O)c2ccc(C(C)(C)C)cc2)C(C)(C)CC1.
What is the InChIKey of N-[4-[[1-[4-tert-butyl-3-[[4-[2-(4-tert-butylbenzoyl)-8-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-8-oxooctanoyl]phenoxy]methyl]phenyl]-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl]amino]phenyl]-1-(4-tert-butylphenyl)-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide?
The InChIKey is NFSDTFUZSGEHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H103N5O6/c1-53(2)48-82-44-41-77(12,13)66(49-82)69(85)22-20-18-19-21-64(70(86)54-23-27-57(28-24-54)74(3,4)5)71(87)55-25-38-63(39-26-55)90-52-56-47-62(37-40-65(56)76(9,10)11)84-46-43-79(16,17)68(51-84)73(89)81-60-33-31-59(32-34-60)80-72(88)67-50-83(45-42-78(67,14)15)61-35-29-58(30-36-61)75(6,7)8/h23-40,47,49-51,53,64H,18-22,41-46,48,52H2,1-17H3,(H,80,88)(H,81,89).
What are the key properties of N-[4-[[1-[4-tert-butyl-3-[[4-[2-(4-tert-butylbenzoyl)-8-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-8-oxooctanoyl]phenoxy]methyl]phenyl]-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl]amino]phenyl]-1-(4-tert-butylphenyl)-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide?
N-[4-[[1-[4-tert-butyl-3-[[4-[2-(4-tert-butylbenzoyl)-8-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-8-oxooctanoyl]phenoxy]methyl]phenyl]-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl]amino]phenyl]-1-(4-tert-butylphenyl)-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide has a molecular weight of 1218.72 g/mol, XLogP of 18.15, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[4-tert-butyl-3-[[4-[2-(4-tert-butylbenzoyl)-8-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-8-oxooctanoyl]phenoxy]methyl]phenyl]-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl]amino]phenyl]-1-(4-tert-butylphenyl)-4,4-dimethyl-2,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 134350558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).