5-[3-[[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-ethylamino]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide

C55H62N4O6 — CID 172597791

About 5-[3-[[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-ethylamino]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide

5-[3-[[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-ethylamino]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (PubChem CID 172597791) has the molecular formula C55H62N4O6 and a molecular weight of 875.12 g/mol. Its IUPAC name is 5-[3-[[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-ethylamino]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide.

Molecular Properties

• Compound Name: 5-[3-[[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-ethylamino]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
• PubChem CID: 172597791
• Molecular Formula: C55H62N4O6
• Molecular Weight: 875.12 g/mol
• Exact Mass: 874.47
• IUPAC Name: 5-[3-[[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-ethylamino]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
• SMILES: CCN(C(=O)c1cc(C(C)C)c(OCc2ccccc2)cc1OCc1ccccc1)c1cccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c2)c1
• InChI: InChI=1S/C55H62N4O6/c1-8-58(44-23-25-63-26-24-44)50-30-43(29-47(39(50)7)53(60)56-33-49-37(5)27-38(6)57-54(49)61)42-21-16-22-45(28-42)59(9-2)55(62)48-31-46(36(3)4)51(64-34-40-17-12-10-13-18-40)32-52(48)65-35-41-19-14-11-15-20-41/h10-22,27-32,36,44H,8-9,23-26,33-35H2,1-7H3,(H,56,60)(H,57,61)
• InChIKey: GXJNFFMCOYEVHH-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 113.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.12
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-ethylamino]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?

The IUPAC name of 5-[3-[[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-ethylamino]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (CID 172597791) is 5-[3-[[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-ethylamino]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide.

What is the SMILES notation for 5-[3-[[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-ethylamino]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?

The canonical SMILES for 5-[3-[[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-ethylamino]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is CCN(C(=O)c1cc(C(C)C)c(OCc2ccccc2)cc1OCc1ccccc1)c1cccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c2)c1.

What is the InChIKey of 5-[3-[[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-ethylamino]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?

The InChIKey is GXJNFFMCOYEVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62N4O6/c1-8-58(44-23-25-63-26-24-44)50-30-43(29-47(39(50)7)53(60)56-33-49-37(5)27-38(6)57-54(49)61)42-21-16-22-45(28-42)59(9-2)55(62)48-31-46(36(3)4)51(64-34-40-17-12-10-13-18-40)32-52(48)65-35-41-19-14-11-15-20-41/h10-22,27-32,36,44H,8-9,23-26,33-35H2,1-7H3,(H,56,60)(H,57,61).

What are the key properties of 5-[3-[[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-ethylamino]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?

5-[3-[[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-ethylamino]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide has a molecular weight of 875.12 g/mol, XLogP of 10.85, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-ethylamino]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is sourced from PubChem (CID 172597791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).