N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[3-[4-[2-(dimethylamino)ethoxy]phenyl]propanoylamino]-4-methylpentanamide

About N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[3-[4-[2-(dimethylamino)ethoxy]phenyl]propanoylamino]-4-methylpentanamide

N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[3-[4-[2-(dimethylamino)ethoxy]phenyl]propanoylamino]-4-methylpentanamide (PubChem CID 166709325) has the molecular formula C33H48N4O7 and a molecular weight of 612.77 g/mol. Its IUPAC name is N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[3-[4-[2-(dimethylamino)ethoxy]phenyl]propanoylamino]-4-methylpentanamide.

Molecular Properties

Compound Name	N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[3-[4-[2-(dimethylamino)ethoxy]phenyl]propanoylamino]-4-methylpentanamide
PubChem CID	166709325
Molecular Formula	C33H48N4O7
Molecular Weight	612.77 g/mol
Exact Mass	612.35
IUPAC Name	N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[3-[4-[2-(dimethylamino)ethoxy]phenyl]propanoylamino]-4-methylpentanamide
SMILES	CCC(NC(=O)C(CC(C)C)NC(=O)CCc1ccc(OCCN(C)C)cc1)C(=O)C(=O)NCc1cc(OC)cc(OC)c1
InChI	InChI=1S/C33H48N4O7/c1-8-28(31(39)33(41)34-21-24-18-26(42-6)20-27(19-24)43-7)36-32(40)29(17-22(2)3)35-30(38)14-11-23-9-12-25(13-10-23)44-16-15-37(4)5/h9-10,12-13,18-20,22,28-29H,8,11,14-17,21H2,1-7H3,(H,34,41)(H,35,38)(H,36,40)
InChIKey	CFRZOOUBZIAPGA-UHFFFAOYSA-N
XLogP	2.89
TPSA	135.30 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	19
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[3-[4-[2-(dimethylamino)ethoxy]phenyl]propanoylamino]-4-methylpentanamide?

The IUPAC name of N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[3-[4-[2-(dimethylamino)ethoxy]phenyl]propanoylamino]-4-methylpentanamide (CID 166709325) is N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[3-[4-[2-(dimethylamino)ethoxy]phenyl]propanoylamino]-4-methylpentanamide.

What is the SMILES notation for N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[3-[4-[2-(dimethylamino)ethoxy]phenyl]propanoylamino]-4-methylpentanamide?

The canonical SMILES for N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[3-[4-[2-(dimethylamino)ethoxy]phenyl]propanoylamino]-4-methylpentanamide is CCC(NC(=O)C(CC(C)C)NC(=O)CCc1ccc(OCCN(C)C)cc1)C(=O)C(=O)NCc1cc(OC)cc(OC)c1.

What is the InChIKey of N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[3-[4-[2-(dimethylamino)ethoxy]phenyl]propanoylamino]-4-methylpentanamide?

The InChIKey is CFRZOOUBZIAPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O7/c1-8-28(31(39)33(41)34-21-24-18-26(42-6)20-27(19-24)43-7)36-32(40)29(17-22(2)3)35-30(38)14-11-23-9-12-25(13-10-23)44-16-15-37(4)5/h9-10,12-13,18-20,22,28-29H,8,11,14-17,21H2,1-7H3,(H,34,41)(H,35,38)(H,36,40).

What are the key properties of N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[3-[4-[2-(dimethylamino)ethoxy]phenyl]propanoylamino]-4-methylpentanamide?

N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[3-[4-[2-(dimethylamino)ethoxy]phenyl]propanoylamino]-4-methylpentanamide has a molecular weight of 612.77 g/mol, XLogP of 2.89, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[3-[4-[2-(dimethylamino)ethoxy]phenyl]propanoylamino]-4-methylpentanamide is sourced from PubChem (CID 166709325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).