(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid

C27H31N5O5 — CID 18653470

About (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid

(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid (PubChem CID 18653470) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
• PubChem CID: 18653470
• Molecular Formula: C27H31N5O5
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.23
• IUPAC Name: (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
• SMILES: CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCCc1cnc[nH]1
• InChI: InChI=1S/C27H31N5O5/c1-16(2)11-23(24(33)29-9-7-19-14-28-15-30-19)31-22(27(36)37)8-10-32-25(34)20-12-17-5-3-4-6-18(17)13-21(20)26(32)35/h3-6,12-16,22-23,31H,7-11H2,1-2H3,(H,28,30)(H,29,33)(H,36,37)/t22-,23+/m1/s1
• InChIKey: XPJMBJXJAGTHDT-PKTZIBPZSA-N
• XLogP: 2.37
• TPSA: 144.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	2.37
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 (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid?

The IUPAC name of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid (CID 18653470) is (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid.

What is the SMILES notation for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid?

The canonical SMILES for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid is CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCCc1cnc[nH]1.

What is the InChIKey of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid?

The InChIKey is XPJMBJXJAGTHDT-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-16(2)11-23(24(33)29-9-7-19-14-28-15-30-19)31-22(27(36)37)8-10-32-25(34)20-12-17-5-3-4-6-18(17)13-21(20)26(32)35/h3-6,12-16,22-23,31H,7-11H2,1-2H3,(H,28,30)(H,29,33)(H,36,37)/t22-,23+/m1/s1.

What are the key properties of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid?

(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid has a molecular weight of 505.58 g/mol, XLogP of 2.37, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid is sourced from PubChem (CID 18653470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).