methyl 3-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1-methoxy-5-methyl-1-oxohexan-3-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-methylhexanoate

C60H66Cl2N6O8 — CID 134299047

About methyl 3-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1-methoxy-5-methyl-1-oxohexan-3-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-methylhexanoate

methyl 3-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1-methoxy-5-methyl-1-oxohexan-3-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-methylhexanoate (PubChem CID 134299047) has the molecular formula C60H66Cl2N6O8 and a molecular weight of 1070.13 g/mol. Its IUPAC name is methyl 3-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1-methoxy-5-methyl-1-oxohexan-3-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-methylhexanoate.

Molecular Properties

• Compound Name: methyl 3-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1-methoxy-5-methyl-1-oxohexan-3-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-methylhexanoate
• PubChem CID: 134299047
• Molecular Formula: C60H66Cl2N6O8
• Molecular Weight: 1070.13 g/mol
• Exact Mass: 1068.43
• IUPAC Name: methyl 3-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1-methoxy-5-methyl-1-oxohexan-3-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-methylhexanoate
• SMILES: COC(=O)CC(CC(C)C)NCc1cc(Cl)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNC(CC(=O)OC)CC(C)C)cc4Cl)c3C)c2C)cc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C60H66Cl2N6O8/c1-37(2)15-49(21-59(69)71-7)67-31-47-19-53(61)57(23-55(47)73-33-43-17-41(25-63)27-65-29-43)75-35-45-11-9-13-51(39(45)5)52-14-10-12-46(40(52)6)36-76-58-24-56(74-34-44-18-42(26-64)28-66-30-44)48(20-54(58)62)32-68-50(16-38(3)4)22-60(70)72-8/h9-14,17-20,23-24,27-30,37-38,49-50,67-68H,15-16,21-22,31-36H2,1-8H3
• InChIKey: PBEYOCHZQOGUOO-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 186.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.13
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1-methoxy-5-methyl-1-oxohexan-3-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-methylhexanoate?

The IUPAC name of methyl 3-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1-methoxy-5-methyl-1-oxohexan-3-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-methylhexanoate (CID 134299047) is methyl 3-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1-methoxy-5-methyl-1-oxohexan-3-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-methylhexanoate.

What is the SMILES notation for methyl 3-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1-methoxy-5-methyl-1-oxohexan-3-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-methylhexanoate?

The canonical SMILES for methyl 3-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1-methoxy-5-methyl-1-oxohexan-3-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-methylhexanoate is COC(=O)CC(CC(C)C)NCc1cc(Cl)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNC(CC(=O)OC)CC(C)C)cc4Cl)c3C)c2C)cc1OCc1cncc(C#N)c1.

What is the InChIKey of methyl 3-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1-methoxy-5-methyl-1-oxohexan-3-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-methylhexanoate?

The InChIKey is PBEYOCHZQOGUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H66Cl2N6O8/c1-37(2)15-49(21-59(69)71-7)67-31-47-19-53(61)57(23-55(47)73-33-43-17-41(25-63)27-65-29-43)75-35-45-11-9-13-51(39(45)5)52-14-10-12-46(40(52)6)36-76-58-24-56(74-34-44-18-42(26-64)28-66-30-44)48(20-54(58)62)32-68-50(16-38(3)4)22-60(70)72-8/h9-14,17-20,23-24,27-30,37-38,49-50,67-68H,15-16,21-22,31-36H2,1-8H3.

What are the key properties of methyl 3-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1-methoxy-5-methyl-1-oxohexan-3-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-methylhexanoate?

methyl 3-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1-methoxy-5-methyl-1-oxohexan-3-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-methylhexanoate has a molecular weight of 1070.13 g/mol, XLogP of 12.26, 27 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1-methoxy-5-methyl-1-oxohexan-3-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-methylhexanoate is sourced from PubChem (CID 134299047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).