2-[1-tert-butyl-5-[4-[4-[4-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)phenyl]piperazin-1-yl]benzoyl]-4,4-dimethyl-2,3-dihydropyridin-3-yl]ethyl 2-(4,4-dimethyl-1-phenyl-2,3-dihydropyridin-5-yl)-2-oxoacetate

C57H75N5O5 — CID 134577541

About 2-[1-tert-butyl-5-[4-[4-[4-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)phenyl]piperazin-1-yl]benzoyl]-4,4-dimethyl-2,3-dihydropyridin-3-yl]ethyl 2-(4,4-dimethyl-1-phenyl-2,3-dihydropyridin-5-yl)-2-oxoacetate

2-[1-tert-butyl-5-[4-[4-[4-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)phenyl]piperazin-1-yl]benzoyl]-4,4-dimethyl-2,3-dihydropyridin-3-yl]ethyl 2-(4,4-dimethyl-1-phenyl-2,3-dihydropyridin-5-yl)-2-oxoacetate (PubChem CID 134577541) has the molecular formula C57H75N5O5 and a molecular weight of 910.26 g/mol. Its IUPAC name is 2-[1-tert-butyl-5-[4-[4-[4-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)phenyl]piperazin-1-yl]benzoyl]-4,4-dimethyl-2,3-dihydropyridin-3-yl]ethyl 2-(4,4-dimethyl-1-phenyl-2,3-dihydropyridin-5-yl)-2-oxoacetate.

Molecular Properties

• Compound Name: 2-[1-tert-butyl-5-[4-[4-[4-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)phenyl]piperazin-1-yl]benzoyl]-4,4-dimethyl-2,3-dihydropyridin-3-yl]ethyl 2-(4,4-dimethyl-1-phenyl-2,3-dihydropyridin-5-yl)-2-oxoacetate
• PubChem CID: 134577541
• Molecular Formula: C57H75N5O5
• Molecular Weight: 910.26 g/mol
• Exact Mass: 909.58
• IUPAC Name: 2-[1-tert-butyl-5-[4-[4-[4-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)phenyl]piperazin-1-yl]benzoyl]-4,4-dimethyl-2,3-dihydropyridin-3-yl]ethyl 2-(4,4-dimethyl-1-phenyl-2,3-dihydropyridin-5-yl)-2-oxoacetate
• SMILES: CC1(C)CCN(c2ccccc2)C=C1C(=O)C(=O)OCCC1CN(C(C)(C)C)C=C(C(=O)c2ccc(N3CCN(c4ccc(C(=O)C5=CN(C(C)(C)C)CCC5(C)C)cc4)CC3)cc2)C1(C)C
• InChI: InChI=1S/C57H75N5O5/c1-53(2,3)61-30-28-56(9,10)47(38-61)49(63)40-18-22-44(23-19-40)58-31-33-59(34-32-58)45-24-20-41(21-25-45)50(64)48-39-62(54(4,5)6)36-42(57(48,11)12)26-35-67-52(66)51(65)46-37-60(29-27-55(46,7)8)43-16-14-13-15-17-43/h13-25,37-39,42H,26-36H2,1-12H3
• InChIKey: KSNKYHKOYFDILN-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 93.71 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.26
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-tert-butyl-5-[4-[4-[4-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)phenyl]piperazin-1-yl]benzoyl]-4,4-dimethyl-2,3-dihydropyridin-3-yl]ethyl 2-(4,4-dimethyl-1-phenyl-2,3-dihydropyridin-5-yl)-2-oxoacetate?

The IUPAC name of 2-[1-tert-butyl-5-[4-[4-[4-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)phenyl]piperazin-1-yl]benzoyl]-4,4-dimethyl-2,3-dihydropyridin-3-yl]ethyl 2-(4,4-dimethyl-1-phenyl-2,3-dihydropyridin-5-yl)-2-oxoacetate (CID 134577541) is 2-[1-tert-butyl-5-[4-[4-[4-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)phenyl]piperazin-1-yl]benzoyl]-4,4-dimethyl-2,3-dihydropyridin-3-yl]ethyl 2-(4,4-dimethyl-1-phenyl-2,3-dihydropyridin-5-yl)-2-oxoacetate.

What is the SMILES notation for 2-[1-tert-butyl-5-[4-[4-[4-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)phenyl]piperazin-1-yl]benzoyl]-4,4-dimethyl-2,3-dihydropyridin-3-yl]ethyl 2-(4,4-dimethyl-1-phenyl-2,3-dihydropyridin-5-yl)-2-oxoacetate?

The canonical SMILES for 2-[1-tert-butyl-5-[4-[4-[4-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)phenyl]piperazin-1-yl]benzoyl]-4,4-dimethyl-2,3-dihydropyridin-3-yl]ethyl 2-(4,4-dimethyl-1-phenyl-2,3-dihydropyridin-5-yl)-2-oxoacetate is CC1(C)CCN(c2ccccc2)C=C1C(=O)C(=O)OCCC1CN(C(C)(C)C)C=C(C(=O)c2ccc(N3CCN(c4ccc(C(=O)C5=CN(C(C)(C)C)CCC5(C)C)cc4)CC3)cc2)C1(C)C.

What is the InChIKey of 2-[1-tert-butyl-5-[4-[4-[4-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)phenyl]piperazin-1-yl]benzoyl]-4,4-dimethyl-2,3-dihydropyridin-3-yl]ethyl 2-(4,4-dimethyl-1-phenyl-2,3-dihydropyridin-5-yl)-2-oxoacetate?

The InChIKey is KSNKYHKOYFDILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H75N5O5/c1-53(2,3)61-30-28-56(9,10)47(38-61)49(63)40-18-22-44(23-19-40)58-31-33-59(34-32-58)45-24-20-41(21-25-45)50(64)48-39-62(54(4,5)6)36-42(57(48,11)12)26-35-67-52(66)51(65)46-37-60(29-27-55(46,7)8)43-16-14-13-15-17-43/h13-25,37-39,42H,26-36H2,1-12H3.

What are the key properties of 2-[1-tert-butyl-5-[4-[4-[4-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)phenyl]piperazin-1-yl]benzoyl]-4,4-dimethyl-2,3-dihydropyridin-3-yl]ethyl 2-(4,4-dimethyl-1-phenyl-2,3-dihydropyridin-5-yl)-2-oxoacetate?

2-[1-tert-butyl-5-[4-[4-[4-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)phenyl]piperazin-1-yl]benzoyl]-4,4-dimethyl-2,3-dihydropyridin-3-yl]ethyl 2-(4,4-dimethyl-1-phenyl-2,3-dihydropyridin-5-yl)-2-oxoacetate has a molecular weight of 910.26 g/mol, XLogP of 10.76, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-tert-butyl-5-[4-[4-[4-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)phenyl]piperazin-1-yl]benzoyl]-4,4-dimethyl-2,3-dihydropyridin-3-yl]ethyl 2-(4,4-dimethyl-1-phenyl-2,3-dihydropyridin-5-yl)-2-oxoacetate is sourced from PubChem (CID 134577541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).