dimethyl 5-[2-[[4-cyano-6-[3-[2-cyano-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-methoxy-1-oxopentan-2-yl]-5-methoxycarbonylphenyl]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzene-1,3-dicarboxylate

C55H68N4O12 — CID 156571035

About dimethyl 5-[2-[[4-cyano-6-[3-[2-cyano-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-methoxy-1-oxopentan-2-yl]-5-methoxycarbonylphenyl]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzene-1,3-dicarboxylate

dimethyl 5-[2-[[4-cyano-6-[3-[2-cyano-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-methoxy-1-oxopentan-2-yl]-5-methoxycarbonylphenyl]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzene-1,3-dicarboxylate (PubChem CID 156571035) has the molecular formula C55H68N4O12 and a molecular weight of 977.16 g/mol. Its IUPAC name is dimethyl 5-[2-[[4-cyano-6-[3-[2-cyano-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-methoxy-1-oxopentan-2-yl]-5-methoxycarbonylphenyl]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[2-[[4-cyano-6-[3-[2-cyano-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-methoxy-1-oxopentan-2-yl]-5-methoxycarbonylphenyl]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzene-1,3-dicarboxylate
• PubChem CID: 156571035
• Molecular Formula: C55H68N4O12
• Molecular Weight: 977.16 g/mol
• Exact Mass: 976.48
• IUPAC Name: dimethyl 5-[2-[[4-cyano-6-[3-[2-cyano-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-methoxy-1-oxopentan-2-yl]-5-methoxycarbonylphenyl]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)Cc2cc(C(=O)OC)cc(C(C#N)(CCCN(C)CCc3ccc(OC)c(OC)c3)C(=O)OC)c2)cc(C(=O)OC)c1
• InChI: InChI=1S/C55H68N4O12/c1-37(54(35-56,44-15-17-47(65-5)49(34-44)67-7)20-12-22-59(3)25-19-39-27-41(50(60)68-8)32-42(28-39)51(61)69-9)26-40-29-43(52(62)70-10)33-45(30-40)55(36-57,53(63)71-11)21-13-23-58(2)24-18-38-14-16-46(64-4)48(31-38)66-6/h14-17,27-34,37H,12-13,18-26H2,1-11H3
• InChIKey: IFQQLIJNZGBYGY-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 196.18 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.16
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-[[4-cyano-6-[3-[2-cyano-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-methoxy-1-oxopentan-2-yl]-5-methoxycarbonylphenyl]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[2-[[4-cyano-6-[3-[2-cyano-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-methoxy-1-oxopentan-2-yl]-5-methoxycarbonylphenyl]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzene-1,3-dicarboxylate (CID 156571035) is dimethyl 5-[2-[[4-cyano-6-[3-[2-cyano-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-methoxy-1-oxopentan-2-yl]-5-methoxycarbonylphenyl]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[2-[[4-cyano-6-[3-[2-cyano-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-methoxy-1-oxopentan-2-yl]-5-methoxycarbonylphenyl]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[2-[[4-cyano-6-[3-[2-cyano-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-methoxy-1-oxopentan-2-yl]-5-methoxycarbonylphenyl]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzene-1,3-dicarboxylate is COC(=O)c1cc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)Cc2cc(C(=O)OC)cc(C(C#N)(CCCN(C)CCc3ccc(OC)c(OC)c3)C(=O)OC)c2)cc(C(=O)OC)c1.

What is the InChIKey of dimethyl 5-[2-[[4-cyano-6-[3-[2-cyano-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-methoxy-1-oxopentan-2-yl]-5-methoxycarbonylphenyl]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzene-1,3-dicarboxylate?

The InChIKey is IFQQLIJNZGBYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H68N4O12/c1-37(54(35-56,44-15-17-47(65-5)49(34-44)67-7)20-12-22-59(3)25-19-39-27-41(50(60)68-8)32-42(28-39)51(61)69-9)26-40-29-43(52(62)70-10)33-45(30-40)55(36-57,53(63)71-11)21-13-23-58(2)24-18-38-14-16-46(64-4)48(31-38)66-6/h14-17,27-34,37H,12-13,18-26H2,1-11H3.

What are the key properties of dimethyl 5-[2-[[4-cyano-6-[3-[2-cyano-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-methoxy-1-oxopentan-2-yl]-5-methoxycarbonylphenyl]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzene-1,3-dicarboxylate?

dimethyl 5-[2-[[4-cyano-6-[3-[2-cyano-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-methoxy-1-oxopentan-2-yl]-5-methoxycarbonylphenyl]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzene-1,3-dicarboxylate has a molecular weight of 977.16 g/mol, XLogP of 7.56, 27 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[2-[[4-cyano-6-[3-[2-cyano-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-methoxy-1-oxopentan-2-yl]-5-methoxycarbonylphenyl]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 156571035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).