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;3-(2,5-dioxopyrrol-1-yl)propanoic acid

C35H45N5O14 — CID 159023920

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;3-(2,5-dioxopyrrol-1-yl)propanoic acid

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;3-(2,5-dioxopyrrol-1-yl)propanoic acid (PubChem CID 159023920) has the molecular formula C35H45N5O14 and a molecular weight of 759.77 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;3-(2,5-dioxopyrrol-1-yl)propanoic acid.

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;3-(2,5-dioxopyrrol-1-yl)propanoic acid
• PubChem CID: 159023920
• Molecular Formula: C35H45N5O14
• Molecular Weight: 759.77 g/mol
• Exact Mass: 759.30
• 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;3-(2,5-dioxopyrrol-1-yl)propanoic acid
• 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.O=C(O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C28H38N4O10.C7H7NO4/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;9-5-1-2-6(10)8(5)4-3-7(11)12/h7-10H,11-18H2,1-6H3;1-2H,3-4H2,(H,11,12)
• InChIKey: JUBAUJGHJHTDDX-UHFFFAOYSA-N
• XLogP: 0.04
• TPSA: 242.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.77
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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;3-(2,5-dioxopyrrol-1-yl)propanoic acid?

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;3-(2,5-dioxopyrrol-1-yl)propanoic acid (CID 159023920) 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;3-(2,5-dioxopyrrol-1-yl)propanoic acid.

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;3-(2,5-dioxopyrrol-1-yl)propanoic acid?

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;3-(2,5-dioxopyrrol-1-yl)propanoic acid 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.O=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;3-(2,5-dioxopyrrol-1-yl)propanoic acid?

The InChIKey is JUBAUJGHJHTDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O10.C7H7NO4/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;9-5-1-2-6(10)8(5)4-3-7(11)12/h7-10H,11-18H2,1-6H3;1-2H,3-4H2,(H,11,12).

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;3-(2,5-dioxopyrrol-1-yl)propanoic acid?

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;3-(2,5-dioxopyrrol-1-yl)propanoic acid has a molecular weight of 759.77 g/mol, XLogP of 0.04, 15 rotatable bonds, 1 hydrogen bond donors, and 13 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;3-(2,5-dioxopyrrol-1-yl)propanoic acid is sourced from PubChem (CID 159023920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).