N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]benzamide

C30H37N3O6S — CID 98055539

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]benzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]benzamide (PubChem CID 98055539) has the molecular formula C30H37N3O6S and a molecular weight of 567.71 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]benzamide
• PubChem CID: 98055539
• Molecular Formula: C30H37N3O6S
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.24
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]benzamide
• SMILES: CC[C@@H](C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O
• InChI: InChI=1S/C30H37N3O6S/c1-7-26(33(40(6,36)37)23-14-12-20(2)21(3)18-23)30(35)32-25-11-9-8-10-24(25)29(34)31-17-16-22-13-15-27(38-4)28(19-22)39-5/h8-15,18-19,26H,7,16-17H2,1-6H3,(H,31,34)(H,32,35)/t26-/m0/s1
• InChIKey: MNMYUQQEQQHIGW-SANMLTNESA-N
• XLogP: 4.48
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]benzamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]benzamide (CID 98055539) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]benzamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]benzamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]benzamide is CC[C@@H](C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]benzamide?

The InChIKey is MNMYUQQEQQHIGW-SANMLTNESA-N. The full InChI is InChI=1S/C30H37N3O6S/c1-7-26(33(40(6,36)37)23-14-12-20(2)21(3)18-23)30(35)32-25-11-9-8-10-24(25)29(34)31-17-16-22-13-15-27(38-4)28(19-22)39-5/h8-15,18-19,26H,7,16-17H2,1-6H3,(H,31,34)(H,32,35)/t26-/m0/s1.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]benzamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]benzamide has a molecular weight of 567.71 g/mol, XLogP of 4.48, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]benzamide is sourced from PubChem (CID 98055539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).