3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-N-[4-[3-[3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propanoylamino]propylamino]butyl]propanamide

C25H37N5O6 — CID 57076113

About 3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-N-[4-[3-[3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propanoylamino]propylamino]butyl]propanamide

3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-N-[4-[3-[3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propanoylamino]propylamino]butyl]propanamide (PubChem CID 57076113) has the molecular formula C25H37N5O6 and a molecular weight of 503.60 g/mol. Its IUPAC name is 3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-N-[4-[3-[3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propanoylamino]propylamino]butyl]propanamide.

Molecular Properties

• Compound Name: 3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-N-[4-[3-[3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propanoylamino]propylamino]butyl]propanamide
• PubChem CID: 57076113
• Molecular Formula: C25H37N5O6
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.27
• IUPAC Name: 3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-N-[4-[3-[3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propanoylamino]propylamino]butyl]propanamide
• SMILES: Cc1c(O)c(=O)ccn1CCC(=O)NCCCCNCCCNC(=O)CCn1ccc(=O)c(O)c1C
• InChI: InChI=1S/C25H37N5O6/c1-18-24(35)20(31)6-14-29(18)16-8-22(33)27-12-4-3-10-26-11-5-13-28-23(34)9-17-30-15-7-21(32)25(36)19(30)2/h6-7,14-15,26,35-36H,3-5,8-13,16-17H2,1-2H3,(H,27,33)(H,28,34)
• InChIKey: DVBDAPRLRNKNAH-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 154.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-N-[4-[3-[3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propanoylamino]propylamino]butyl]propanamide?

The IUPAC name of 3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-N-[4-[3-[3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propanoylamino]propylamino]butyl]propanamide (CID 57076113) is 3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-N-[4-[3-[3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propanoylamino]propylamino]butyl]propanamide.

What is the SMILES notation for 3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-N-[4-[3-[3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propanoylamino]propylamino]butyl]propanamide?

The canonical SMILES for 3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-N-[4-[3-[3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propanoylamino]propylamino]butyl]propanamide is Cc1c(O)c(=O)ccn1CCC(=O)NCCCCNCCCNC(=O)CCn1ccc(=O)c(O)c1C.

What is the InChIKey of 3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-N-[4-[3-[3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propanoylamino]propylamino]butyl]propanamide?

The InChIKey is DVBDAPRLRNKNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O6/c1-18-24(35)20(31)6-14-29(18)16-8-22(33)27-12-4-3-10-26-11-5-13-28-23(34)9-17-30-15-7-21(32)25(36)19(30)2/h6-7,14-15,26,35-36H,3-5,8-13,16-17H2,1-2H3,(H,27,33)(H,28,34).

What are the key properties of 3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-N-[4-[3-[3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propanoylamino]propylamino]butyl]propanamide?

3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-N-[4-[3-[3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propanoylamino]propylamino]butyl]propanamide has a molecular weight of 503.60 g/mol, XLogP of 0.51, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-N-[4-[3-[3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propanoylamino]propylamino]butyl]propanamide is sourced from PubChem (CID 57076113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).