tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate

C28H38N4O10 — CID 118483295

About tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate

tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate (PubChem CID 118483295) has the molecular formula C28H38N4O10 and a molecular weight of 590.63 g/mol. Its IUPAC name is tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate
• PubChem CID: 118483295
• Molecular Formula: C28H38N4O10
• Molecular Weight: 590.63 g/mol
• Exact Mass: 590.26
• IUPAC Name: tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate
• SMILES: CC(C)(C)OC(=O)CCN(C(=O)CCN1C(=O)C=CC1=O)N(CCC(=O)OC(C)(C)C)C(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C28H38N4O10/c1-27(2,3)41-25(39)13-17-31(23(37)11-15-29-19(33)7-8-20(29)34)32(18-14-26(40)42-28(4,5)6)24(38)12-16-30-21(35)9-10-22(30)36/h7-10H,11-18H2,1-6H3
• InChIKey: HAKDYCLBNIPFPX-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 167.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate?

The IUPAC name of tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate (CID 118483295) is tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate.

What is the SMILES notation for tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate?

The canonical SMILES for tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate is CC(C)(C)OC(=O)CCN(C(=O)CCN1C(=O)C=CC1=O)N(CCC(=O)OC(C)(C)C)C(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate?

The InChIKey is HAKDYCLBNIPFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O10/c1-27(2,3)41-25(39)13-17-31(23(37)11-15-29-19(33)7-8-20(29)34)32(18-14-26(40)42-28(4,5)6)24(38)12-16-30-21(35)9-10-22(30)36/h7-10H,11-18H2,1-6H3.

What are the key properties of tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate?

tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate has a molecular weight of 590.63 g/mol, XLogP of 0.65, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate is sourced from PubChem (CID 118483295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).