4-methoxy-N-[3-[3-[2-[4-methoxy-5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-(4-methylsulfonylbutyl)pyridine-2-carboxamide

C38H46N4O8S2 — CID 159120948

About 4-methoxy-N-[3-[3-[2-[4-methoxy-5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-(4-methylsulfonylbutyl)pyridine-2-carboxamide

4-methoxy-N-[3-[3-[2-[4-methoxy-5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-(4-methylsulfonylbutyl)pyridine-2-carboxamide (PubChem CID 159120948) has the molecular formula C38H46N4O8S2 and a molecular weight of 750.94 g/mol. Its IUPAC name is 4-methoxy-N-[3-[3-[2-[4-methoxy-5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-(4-methylsulfonylbutyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[3-[3-[2-[4-methoxy-5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-(4-methylsulfonylbutyl)pyridine-2-carboxamide
• PubChem CID: 159120948
• Molecular Formula: C38H46N4O8S2
• Molecular Weight: 750.94 g/mol
• Exact Mass: 750.28
• IUPAC Name: 4-methoxy-N-[3-[3-[2-[4-methoxy-5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-(4-methylsulfonylbutyl)pyridine-2-carboxamide
• SMILES: COc1cc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(OC)c(CNCCS(C)(=O)=O)cn4)c3C)c2C)ncc1CCCCS(C)(=O)=O
• InChI: InChI=1S/C38H46N4O8S2/c1-25-27(19-35(43)33-20-37(50-4)29(24-40-33)22-39-16-18-52(6,47)48)12-9-13-30(25)31-14-10-15-32(26(31)2)42-38(44)34-21-36(49-3)28(23-41-34)11-7-8-17-51(5,45)46/h9-10,12-15,20-21,23-24,39H,7-8,11,16-19,22H2,1-6H3,(H,42,44)
• InChIKey: OYVVIPRBOZUOLA-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 170.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.94
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-[3-[2-[4-methoxy-5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-(4-methylsulfonylbutyl)pyridine-2-carboxamide?

The IUPAC name of 4-methoxy-N-[3-[3-[2-[4-methoxy-5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-(4-methylsulfonylbutyl)pyridine-2-carboxamide (CID 159120948) is 4-methoxy-N-[3-[3-[2-[4-methoxy-5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-(4-methylsulfonylbutyl)pyridine-2-carboxamide.

What is the SMILES notation for 4-methoxy-N-[3-[3-[2-[4-methoxy-5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-(4-methylsulfonylbutyl)pyridine-2-carboxamide?

The canonical SMILES for 4-methoxy-N-[3-[3-[2-[4-methoxy-5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-(4-methylsulfonylbutyl)pyridine-2-carboxamide is COc1cc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(OC)c(CNCCS(C)(=O)=O)cn4)c3C)c2C)ncc1CCCCS(C)(=O)=O.

What is the InChIKey of 4-methoxy-N-[3-[3-[2-[4-methoxy-5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-(4-methylsulfonylbutyl)pyridine-2-carboxamide?

The InChIKey is OYVVIPRBOZUOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O8S2/c1-25-27(19-35(43)33-20-37(50-4)29(24-40-33)22-39-16-18-52(6,47)48)12-9-13-30(25)31-14-10-15-32(26(31)2)42-38(44)34-21-36(49-3)28(23-41-34)11-7-8-17-51(5,45)46/h9-10,12-15,20-21,23-24,39H,7-8,11,16-19,22H2,1-6H3,(H,42,44).

What are the key properties of 4-methoxy-N-[3-[3-[2-[4-methoxy-5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-(4-methylsulfonylbutyl)pyridine-2-carboxamide?

4-methoxy-N-[3-[3-[2-[4-methoxy-5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-(4-methylsulfonylbutyl)pyridine-2-carboxamide has a molecular weight of 750.94 g/mol, XLogP of 4.96, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[3-[3-[2-[4-methoxy-5-[(2-methylsulfonylethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-(4-methylsulfonylbutyl)pyridine-2-carboxamide is sourced from PubChem (CID 159120948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).