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

C29H38N4O7 — CID 18653485

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

(2R)-2-[[(2S)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid (PubChem CID 18653485) has the molecular formula C29H38N4O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid
• PubChem CID: 18653485
• Molecular Formula: C29H38N4O7
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.27
• IUPAC Name: (2R)-2-[[(2S)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid
• SMILES: CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCN(CC(O)CO)CC1
• InChI: InChI=1S/C29H38N4O7/c1-18(2)13-25(28(38)32-11-9-31(10-12-32)16-21(35)17-34)30-24(29(39)40)7-8-33-26(36)22-14-19-5-3-4-6-20(19)15-23(22)27(33)37/h3-6,14-15,18,21,24-25,30,34-35H,7-13,16-17H2,1-2H3,(H,39,40)/t21?,24-,25+/m1/s1
• InChIKey: GXWYXLCRFPADNN-PEXCGTIESA-N
• XLogP: 0.78
• TPSA: 150.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[(2S)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid (CID 18653485) is (2R)-2-[[(2S)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid.

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

The canonical SMILES for (2R)-2-[[(2S)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid is CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCN(CC(O)CO)CC1.

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

The InChIKey is GXWYXLCRFPADNN-PEXCGTIESA-N. The full InChI is InChI=1S/C29H38N4O7/c1-18(2)13-25(28(38)32-11-9-31(10-12-32)16-21(35)17-34)30-24(29(39)40)7-8-33-26(36)22-14-19-5-3-4-6-20(19)15-23(22)27(33)37/h3-6,14-15,18,21,24-25,30,34-35H,7-13,16-17H2,1-2H3,(H,39,40)/t21?,24-,25+/m1/s1.

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

(2R)-2-[[(2S)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid has a molecular weight of 554.64 g/mol, XLogP of 0.78, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid is sourced from PubChem (CID 18653485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).