N-[[3-ethyl-4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide

C31H33N5O4S — CID 144880946

About N-[[3-ethyl-4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide

N-[[3-ethyl-4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide (PubChem CID 144880946) has the molecular formula C31H33N5O4S and a molecular weight of 571.70 g/mol. Its IUPAC name is N-[[3-ethyl-4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[3-ethyl-4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 144880946
• Molecular Formula: C31H33N5O4S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.23
• IUPAC Name: N-[[3-ethyl-4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide
• SMILES: CCc1cc(CNC(=O)c2ccnc(Cc3ccc(Cn4ccccc4=O)c(S(C)(=O)=O)c3)c2)ccc1/C(N)=N/C
• InChI: InChI=1S/C31H33N5O4S/c1-4-23-15-22(9-11-27(23)30(32)33-2)19-35-31(38)24-12-13-34-26(18-24)16-21-8-10-25(28(17-21)41(3,39)40)20-36-14-6-5-7-29(36)37/h5-15,17-18H,4,16,19-20H2,1-3H3,(H2,32,33)(H,35,38)
• InChIKey: ZYCNTXNVURLJJI-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 136.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethyl-4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide?

The IUPAC name of N-[[3-ethyl-4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide (CID 144880946) is N-[[3-ethyl-4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[[3-ethyl-4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide?

The canonical SMILES for N-[[3-ethyl-4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide is CCc1cc(CNC(=O)c2ccnc(Cc3ccc(Cn4ccccc4=O)c(S(C)(=O)=O)c3)c2)ccc1/C(N)=N/C.

What is the InChIKey of N-[[3-ethyl-4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide?

The InChIKey is ZYCNTXNVURLJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4S/c1-4-23-15-22(9-11-27(23)30(32)33-2)19-35-31(38)24-12-13-34-26(18-24)16-21-8-10-25(28(17-21)41(3,39)40)20-36-14-6-5-7-29(36)37/h5-15,17-18H,4,16,19-20H2,1-3H3,(H2,32,33)(H,35,38).

What are the key properties of N-[[3-ethyl-4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide?

N-[[3-ethyl-4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 571.70 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-ethyl-4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 144880946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).