4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid

C31H34N4O6 — CID 70045473

About 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid

4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid (PubChem CID 70045473) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid
• PubChem CID: 70045473
• Molecular Formula: C31H34N4O6
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.25
• IUPAC Name: 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid
• SMILES: Cc1ccccc1NC(=O)CNC(=O)[C@H](CC(C)C)NC(CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
• InChI: InChI=1S/C31H34N4O6/c1-18(2)14-26(28(37)32-17-27(36)34-24-11-7-4-8-19(24)3)33-25(31(40)41)12-13-35-29(38)22-15-20-9-5-6-10-21(20)16-23(22)30(35)39/h4-11,15-16,18,25-26,33H,12-14,17H2,1-3H3,(H,32,37)(H,34,36)(H,40,41)/t25?,26-/m0/s1
• InChIKey: WMXCVJYJXDIJJK-AMVUTOCUSA-N
• XLogP: 3.35
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid?

The IUPAC name of 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid (CID 70045473) is 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid.

What is the SMILES notation for 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid?

The canonical SMILES for 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid is Cc1ccccc1NC(=O)CNC(=O)[C@H](CC(C)C)NC(CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O.

What is the InChIKey of 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid?

The InChIKey is WMXCVJYJXDIJJK-AMVUTOCUSA-N. The full InChI is InChI=1S/C31H34N4O6/c1-18(2)14-26(28(37)32-17-27(36)34-24-11-7-4-8-19(24)3)33-25(31(40)41)12-13-35-29(38)22-15-20-9-5-6-10-21(20)16-23(22)30(35)39/h4-11,15-16,18,25-26,33H,12-14,17H2,1-3H3,(H,32,37)(H,34,36)(H,40,41)/t25?,26-/m0/s1.

What are the key properties of 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid?

4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid has a molecular weight of 558.64 g/mol, XLogP of 3.35, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid is sourced from PubChem (CID 70045473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).