3-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propylamino]butyl]propanamide

C35H39N3O6 — CID 10507750

IUPAC3-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propylamino]butyl]propanamide
SMILESCC1=C(CCC(=O)NCCCCNCCCNC(=O)CCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C35H39N3O6/c1-22-24(34(43)28-12-5-3-10-26(28)32(22)41)14-16-30(39)37-20-8-7-18-36-19-9-21-38-31(40)17-15-25-23(2)33(42)27-11-4-6-13-29(27)35(25)44/h3-6,10-13,36H,7-9,14-21H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyIPZWSAHLJQLDLK-UHFFFAOYSA-N
MW597.71 g/mol
LogP4.33
Rot. Bonds15

About 3-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propylamino]butyl]propanamide

3-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propylamino]butyl]propanamide (PubChem CID 10507750) has the molecular formula C35H39N3O6 and a molecular weight of 597.71 g/mol. Its IUPAC name is 3-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propylamino]butyl]propanamide.

Molecular Properties

Compound Name3-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propylamino]butyl]propanamide
PubChem CID10507750
Molecular FormulaC35H39N3O6
Molecular Weight597.71 g/mol
Exact Mass597.28
IUPAC Name3-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propylamino]butyl]propanamide
SMILESCC1=C(CCC(=O)NCCCCNCCCNC(=O)CCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C35H39N3O6/c1-22-24(34(43)28-12-5-3-10-26(28)32(22)41)14-16-30(39)37-20-8-7-18-36-19-9-21-38-31(40)17-15-25-23(2)33(42)27-11-4-6-13-29(27)35(25)44/h3-6,10-13,36H,7-9,14-21H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyIPZWSAHLJQLDLK-UHFFFAOYSA-N
XLogP4.33
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propylamino]butyl]propanamide?
The IUPAC name of 3-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propylamino]butyl]propanamide (CID 10507750) is 3-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propylamino]butyl]propanamide.
What is the SMILES notation for 3-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propylamino]butyl]propanamide?
The canonical SMILES for 3-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propylamino]butyl]propanamide is CC1=C(CCC(=O)NCCCCNCCCNC(=O)CCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propylamino]butyl]propanamide?
The InChIKey is IPZWSAHLJQLDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O6/c1-22-24(34(43)28-12-5-3-10-26(28)32(22)41)14-16-30(39)37-20-8-7-18-36-19-9-21-38-31(40)17-15-25-23(2)33(42)27-11-4-6-13-29(27)35(25)44/h3-6,10-13,36H,7-9,14-21H2,1-2H3,(H,37,39)(H,38,40).
What are the key properties of 3-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propylamino]butyl]propanamide?
3-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propylamino]butyl]propanamide has a molecular weight of 597.71 g/mol, XLogP of 4.33, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propylamino]butyl]propanamide is sourced from PubChem (CID 10507750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).