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

C26H32N4O6 — CID 70045678

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

4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid (PubChem CID 70045678) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]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-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid
• PubChem CID: 70045678
• Molecular Formula: C26H32N4O6
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.23
• IUPAC Name: 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid
• SMILES: CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
• InChI: InChI=1S/C26H32N4O6/c1-14(2)11-21(23(32)28-15(3)22(31)27-4)29-20(26(35)36)9-10-30-24(33)18-12-16-7-5-6-8-17(16)13-19(18)25(30)34/h5-8,12-15,20-21,29H,9-11H2,1-4H3,(H,27,31)(H,28,32)(H,35,36)/t15-,20?,21-/m0/s1
• InChIKey: UEGCVARAGOWYMY-FRIMRSDBSA-N
• XLogP: 1.53
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	1.53
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-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]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-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid (CID 70045678) is 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]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-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]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-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid is CNC(=O)[C@H](C)NC(=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-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid?

The InChIKey is UEGCVARAGOWYMY-FRIMRSDBSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-14(2)11-21(23(32)28-15(3)22(31)27-4)29-20(26(35)36)9-10-30-24(33)18-12-16-7-5-6-8-17(16)13-19(18)25(30)34/h5-8,12-15,20-21,29H,9-11H2,1-4H3,(H,27,31)(H,28,32)(H,35,36)/t15-,20?,21-/m0/s1.

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

4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid has a molecular weight of 496.56 g/mol, XLogP of 1.53, 11 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-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid is sourced from PubChem (CID 70045678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).