N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide

C34H34N4O7S — CID 43819873

About N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide

N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide (PubChem CID 43819873) has the molecular formula C34H34N4O7S and a molecular weight of 642.73 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide
• PubChem CID: 43819873
• Molecular Formula: C34H34N4O7S
• Molecular Weight: 642.73 g/mol
• Exact Mass: 642.21
• IUPAC Name: N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide
• SMILES: COc1ccc(-c2csc(CN(C(=O)CN3C(=O)C(=O)c4ccccc43)C(C(=O)Nc3ccc(OC)cc3OC)C(C)C)n2)cc1
• InChI: InChI=1S/C34H34N4O7S/c1-20(2)31(33(41)36-25-15-14-23(44-4)16-28(25)45-5)38(17-29-35-26(19-46-29)21-10-12-22(43-3)13-11-21)30(39)18-37-27-9-7-6-8-24(27)32(40)34(37)42/h6-16,19-20,31H,17-18H2,1-5H3,(H,36,41)
• InChIKey: NNIJSXNORWVRKA-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 127.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.73
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide (CID 43819873) is N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide.

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

The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide is COc1ccc(-c2csc(CN(C(=O)CN3C(=O)C(=O)c4ccccc43)C(C(=O)Nc3ccc(OC)cc3OC)C(C)C)n2)cc1.

What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide?

The InChIKey is NNIJSXNORWVRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O7S/c1-20(2)31(33(41)36-25-15-14-23(44-4)16-28(25)45-5)38(17-29-35-26(19-46-29)21-10-12-22(43-3)13-11-21)30(39)18-37-27-9-7-6-8-24(27)32(40)34(37)42/h6-16,19-20,31H,17-18H2,1-5H3,(H,36,41).

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

N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide has a molecular weight of 642.73 g/mol, XLogP of 5.06, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide is sourced from PubChem (CID 43819873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).