2-methylpropyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-5-oxopentanoate

C24H38N4O8 — CID 134285764

About 2-methylpropyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-5-oxopentanoate

2-methylpropyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-5-oxopentanoate (PubChem CID 134285764) has the molecular formula C24H38N4O8 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-methylpropyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-5-oxopentanoate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-5-oxopentanoate
• PubChem CID: 134285764
• Molecular Formula: C24H38N4O8
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.27
• IUPAC Name: 2-methylpropyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-5-oxopentanoate
• SMILES: CC(C)COC(=O)C(CCC(=O)NNC(=O)OC(C)(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C24H38N4O8/c1-16(2)15-35-22(33)17(10-11-19(30)26-27-23(34)36-24(3,4)5)25-18(29)9-7-6-8-14-28-20(31)12-13-21(28)32/h12-13,16-17H,6-11,14-15H2,1-5H3,(H,25,29)(H,26,30)(H,27,34)
• InChIKey: KEJWKVWKBQIGCJ-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-5-oxopentanoate?

The IUPAC name of 2-methylpropyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-5-oxopentanoate (CID 134285764) is 2-methylpropyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-5-oxopentanoate.

What is the SMILES notation for 2-methylpropyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-5-oxopentanoate?

The canonical SMILES for 2-methylpropyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-5-oxopentanoate is CC(C)COC(=O)C(CCC(=O)NNC(=O)OC(C)(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of 2-methylpropyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-5-oxopentanoate?

The InChIKey is KEJWKVWKBQIGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O8/c1-16(2)15-35-22(33)17(10-11-19(30)26-27-23(34)36-24(3,4)5)25-18(29)9-7-6-8-14-28-20(31)12-13-21(28)32/h12-13,16-17H,6-11,14-15H2,1-5H3,(H,25,29)(H,26,30)(H,27,34).

What are the key properties of 2-methylpropyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-5-oxopentanoate?

2-methylpropyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-5-oxopentanoate has a molecular weight of 510.59 g/mol, XLogP of 1.49, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-5-oxopentanoate is sourced from PubChem (CID 134285764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).