(2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

C29H29N3O6 — CID 2717855

About (2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

(2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (PubChem CID 2717855) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is (2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
• PubChem CID: 2717855
• Molecular Formula: C29H29N3O6
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.21
• IUPAC Name: (2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
• SMILES: COc1ccc(NC(=O)[C@H](C)N(Cc2ccccc2C)C(=O)CN2C(=O)C(=O)c3ccccc32)c(OC)c1
• InChI: InChI=1S/C29H29N3O6/c1-18-9-5-6-10-20(18)16-31(19(2)28(35)30-23-14-13-21(37-3)15-25(23)38-4)26(33)17-32-24-12-8-7-11-22(24)27(34)29(32)36/h5-15,19H,16-17H2,1-4H3,(H,30,35)/t19-/m0/s1
• InChIKey: XIKLRVCFVMYUHA-IBGZPJMESA-N
• XLogP: 3.60
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?

The IUPAC name of (2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (CID 2717855) is (2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.

What is the SMILES notation for (2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?

The canonical SMILES for (2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is COc1ccc(NC(=O)[C@H](C)N(Cc2ccccc2C)C(=O)CN2C(=O)C(=O)c3ccccc32)c(OC)c1.

What is the InChIKey of (2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?

The InChIKey is XIKLRVCFVMYUHA-IBGZPJMESA-N. The full InChI is InChI=1S/C29H29N3O6/c1-18-9-5-6-10-20(18)16-31(19(2)28(35)30-23-14-13-21(37-3)15-25(23)38-4)26(33)17-32-24-12-8-7-11-22(24)27(34)29(32)36/h5-15,19H,16-17H2,1-4H3,(H,30,35)/t19-/m0/s1.

What are the key properties of (2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?

(2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide has a molecular weight of 515.57 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 2717855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).