4-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]butanoic acid

C32H39N3O8 — CID 74972347

About 4-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]butanoic acid

4-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]butanoic acid (PubChem CID 74972347) has the molecular formula C32H39N3O8 and a molecular weight of 593.68 g/mol. Its IUPAC name is 4-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]butanoic acid.

Molecular Properties

• Compound Name: 4-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]butanoic acid
• PubChem CID: 74972347
• Molecular Formula: C32H39N3O8
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.27
• IUPAC Name: 4-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]butanoic acid
• SMILES: CNC(=O)C(Cc1ccc(OC)cc1)NC(=O)C1(CC(CCN2C(=O)c3ccc(OC)cc3C2=O)C(=O)O)CCCCC1
• InChI: InChI=1S/C32H39N3O8/c1-33-27(36)26(17-20-7-9-22(42-2)10-8-20)34-31(41)32(14-5-4-6-15-32)19-21(30(39)40)13-16-35-28(37)24-12-11-23(43-3)18-25(24)29(35)38/h7-12,18,21,26H,4-6,13-17,19H2,1-3H3,(H,33,36)(H,34,41)(H,39,40)
• InChIKey: YZEPUSAWUGGWQU-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 151.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]butanoic acid?

The IUPAC name of 4-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]butanoic acid (CID 74972347) is 4-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]butanoic acid.

What is the SMILES notation for 4-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]butanoic acid?

The canonical SMILES for 4-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]butanoic acid is CNC(=O)C(Cc1ccc(OC)cc1)NC(=O)C1(CC(CCN2C(=O)c3ccc(OC)cc3C2=O)C(=O)O)CCCCC1.

What is the InChIKey of 4-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]butanoic acid?

The InChIKey is YZEPUSAWUGGWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O8/c1-33-27(36)26(17-20-7-9-22(42-2)10-8-20)34-31(41)32(14-5-4-6-15-32)19-21(30(39)40)13-16-35-28(37)24-12-11-23(43-3)18-25(24)29(35)38/h7-12,18,21,26H,4-6,13-17,19H2,1-3H3,(H,33,36)(H,34,41)(H,39,40).

What are the key properties of 4-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]butanoic acid?

4-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]butanoic acid has a molecular weight of 593.68 g/mol, XLogP of 3.20, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-methoxy-1,3-dioxoisoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]butanoic acid is sourced from PubChem (CID 74972347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).