2-[(4-cyano-2-methoxyphenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide

C30H39N5O7 — CID 166709332

About 2-[(4-cyano-2-methoxyphenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide

2-[(4-cyano-2-methoxyphenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide (PubChem CID 166709332) has the molecular formula C30H39N5O7 and a molecular weight of 581.67 g/mol. Its IUPAC name is 2-[(4-cyano-2-methoxyphenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: 2-[(4-cyano-2-methoxyphenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
• PubChem CID: 166709332
• Molecular Formula: C30H39N5O7
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.28
• IUPAC Name: 2-[(4-cyano-2-methoxyphenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
• SMILES: CCC(NC(=O)C(CC(C)C)NC(=O)NCc1ccc(C#N)cc1OC)C(=O)C(=O)NCc1cc(OC)cc(OC)c1
• InChI: InChI=1S/C30H39N5O7/c1-7-24(27(36)29(38)32-16-20-11-22(40-4)14-23(12-20)41-5)34-28(37)25(10-18(2)3)35-30(39)33-17-21-9-8-19(15-31)13-26(21)42-6/h8-9,11-14,18,24-25H,7,10,16-17H2,1-6H3,(H,32,38)(H,34,37)(H2,33,35,39)
• InChIKey: CBSAIGPZXDBKIO-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 167.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-methoxyphenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide?

The IUPAC name of 2-[(4-cyano-2-methoxyphenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide (CID 166709332) is 2-[(4-cyano-2-methoxyphenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide.

What is the SMILES notation for 2-[(4-cyano-2-methoxyphenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide?

The canonical SMILES for 2-[(4-cyano-2-methoxyphenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide is CCC(NC(=O)C(CC(C)C)NC(=O)NCc1ccc(C#N)cc1OC)C(=O)C(=O)NCc1cc(OC)cc(OC)c1.

What is the InChIKey of 2-[(4-cyano-2-methoxyphenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide?

The InChIKey is CBSAIGPZXDBKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O7/c1-7-24(27(36)29(38)32-16-20-11-22(40-4)14-23(12-20)41-5)34-28(37)25(10-18(2)3)35-30(39)33-17-21-9-8-19(15-31)13-26(21)42-6/h8-9,11-14,18,24-25H,7,10,16-17H2,1-6H3,(H,32,38)(H,34,37)(H2,33,35,39).

What are the key properties of 2-[(4-cyano-2-methoxyphenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide?

2-[(4-cyano-2-methoxyphenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide has a molecular weight of 581.67 g/mol, XLogP of 2.58, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyano-2-methoxyphenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide is sourced from PubChem (CID 166709332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).