5-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentanoylamino]propylamino]butyl]pentanamide

C39H47N3O6 — CID 10580152

About 5-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentanoylamino]propylamino]butyl]pentanamide

5-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentanoylamino]propylamino]butyl]pentanamide (PubChem CID 10580152) has the molecular formula C39H47N3O6 and a molecular weight of 653.82 g/mol. Its IUPAC name is 5-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentanoylamino]propylamino]butyl]pentanamide.

Molecular Properties

• Compound Name: 5-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentanoylamino]propylamino]butyl]pentanamide
• PubChem CID: 10580152
• Molecular Formula: C39H47N3O6
• Molecular Weight: 653.82 g/mol
• Exact Mass: 653.35
• IUPAC Name: 5-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentanoylamino]propylamino]butyl]pentanamide
• SMILES: CC1=C(CCCCC(=O)NCCCCNCCCNC(=O)CCCCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C39H47N3O6/c1-26-28(38(47)32-18-5-3-16-30(32)36(26)45)14-7-9-20-34(43)41-24-12-11-22-40-23-13-25-42-35(44)21-10-8-15-29-27(2)37(46)31-17-4-6-19-33(31)39(29)48/h3-6,16-19,40H,7-15,20-25H2,1-2H3,(H,41,43)(H,42,44)
• InChIKey: MDWDMDCECAPTNF-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 138.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.82
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentanoylamino]propylamino]butyl]pentanamide?

The IUPAC name of 5-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentanoylamino]propylamino]butyl]pentanamide (CID 10580152) is 5-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentanoylamino]propylamino]butyl]pentanamide.

What is the SMILES notation for 5-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentanoylamino]propylamino]butyl]pentanamide?

The canonical SMILES for 5-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentanoylamino]propylamino]butyl]pentanamide is CC1=C(CCCCC(=O)NCCCCNCCCNC(=O)CCCCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O.

What is the InChIKey of 5-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentanoylamino]propylamino]butyl]pentanamide?

The InChIKey is MDWDMDCECAPTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N3O6/c1-26-28(38(47)32-18-5-3-16-30(32)36(26)45)14-7-9-20-34(43)41-24-12-11-22-40-23-13-25-42-35(44)21-10-8-15-29-27(2)37(46)31-17-4-6-19-33(31)39(29)48/h3-6,16-19,40H,7-15,20-25H2,1-2H3,(H,41,43)(H,42,44).

What are the key properties of 5-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentanoylamino]propylamino]butyl]pentanamide?

5-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentanoylamino]propylamino]butyl]pentanamide has a molecular weight of 653.82 g/mol, XLogP of 5.89, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentanoylamino]propylamino]butyl]pentanamide is sourced from PubChem (CID 10580152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).