1-[6-(5-amino-4-oxo-6-pyrrol-1-ylhexoxy)-3-oxohexyl]pyrrole-2,5-dione;tert-butyl N-[6-(2-aminoethoxy)-3-oxo-1-pyrrol-1-ylhexan-2-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrol-1-yl)pentanoate

C50H70N8O15 — CID 163738163

About 1-[6-(5-amino-4-oxo-6-pyrrol-1-ylhexoxy)-3-oxohexyl]pyrrole-2,5-dione;tert-butyl N-[6-(2-aminoethoxy)-3-oxo-1-pyrrol-1-ylhexan-2-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrol-1-yl)pentanoate

1-[6-(5-amino-4-oxo-6-pyrrol-1-ylhexoxy)-3-oxohexyl]pyrrole-2,5-dione;tert-butyl N-[6-(2-aminoethoxy)-3-oxo-1-pyrrol-1-ylhexan-2-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrol-1-yl)pentanoate (PubChem CID 163738163) has the molecular formula C50H70N8O15 and a molecular weight of 1023.15 g/mol. Its IUPAC name is 1-[6-(5-amino-4-oxo-6-pyrrol-1-ylhexoxy)-3-oxohexyl]pyrrole-2,5-dione;tert-butyl N-[6-(2-aminoethoxy)-3-oxo-1-pyrrol-1-ylhexan-2-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrol-1-yl)pentanoate.

Molecular Properties

• Compound Name: 1-[6-(5-amino-4-oxo-6-pyrrol-1-ylhexoxy)-3-oxohexyl]pyrrole-2,5-dione;tert-butyl N-[6-(2-aminoethoxy)-3-oxo-1-pyrrol-1-ylhexan-2-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrol-1-yl)pentanoate
• PubChem CID: 163738163
• Molecular Formula: C50H70N8O15
• Molecular Weight: 1023.15 g/mol
• Exact Mass: 1022.50
• IUPAC Name: 1-[6-(5-amino-4-oxo-6-pyrrol-1-ylhexoxy)-3-oxohexyl]pyrrole-2,5-dione;tert-butyl N-[6-(2-aminoethoxy)-3-oxo-1-pyrrol-1-ylhexan-2-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrol-1-yl)pentanoate
• SMILES: CC(C)(C)OC(=O)NC(Cn1cccc1)C(=O)CCCOCCN.NC(Cn1cccc1)C(=O)CCCOCCCC(=O)CCN1C(=O)C=CC1=O.O=C(CCCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C20H27N3O5.C17H29N3O4.C13H14N2O6/c21-17(15-22-10-1-2-11-22)18(25)6-4-14-28-13-3-5-16(24)9-12-23-19(26)7-8-20(23)27;1-17(2,3)24-16(22)19-14(13-20-9-4-5-10-20)15(21)7-6-11-23-12-8-18;16-9-4-5-10(17)14(9)8-2-1-3-13(20)21-15-11(18)6-7-12(15)19/h1-2,7-8,10-11,17H,3-6,9,12-15,21H2;4-5,9-10,14H,6-8,11-13,18H2,1-3H3,(H,19,22);4-5H,1-3,6-8H2
• InChIKey: LFLPUCOUTABBOR-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 308.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.15
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(5-amino-4-oxo-6-pyrrol-1-ylhexoxy)-3-oxohexyl]pyrrole-2,5-dione;tert-butyl N-[6-(2-aminoethoxy)-3-oxo-1-pyrrol-1-ylhexan-2-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrol-1-yl)pentanoate?

The IUPAC name of 1-[6-(5-amino-4-oxo-6-pyrrol-1-ylhexoxy)-3-oxohexyl]pyrrole-2,5-dione;tert-butyl N-[6-(2-aminoethoxy)-3-oxo-1-pyrrol-1-ylhexan-2-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrol-1-yl)pentanoate (CID 163738163) is 1-[6-(5-amino-4-oxo-6-pyrrol-1-ylhexoxy)-3-oxohexyl]pyrrole-2,5-dione;tert-butyl N-[6-(2-aminoethoxy)-3-oxo-1-pyrrol-1-ylhexan-2-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrol-1-yl)pentanoate.

What is the SMILES notation for 1-[6-(5-amino-4-oxo-6-pyrrol-1-ylhexoxy)-3-oxohexyl]pyrrole-2,5-dione;tert-butyl N-[6-(2-aminoethoxy)-3-oxo-1-pyrrol-1-ylhexan-2-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrol-1-yl)pentanoate?

The canonical SMILES for 1-[6-(5-amino-4-oxo-6-pyrrol-1-ylhexoxy)-3-oxohexyl]pyrrole-2,5-dione;tert-butyl N-[6-(2-aminoethoxy)-3-oxo-1-pyrrol-1-ylhexan-2-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrol-1-yl)pentanoate is CC(C)(C)OC(=O)NC(Cn1cccc1)C(=O)CCCOCCN.NC(Cn1cccc1)C(=O)CCCOCCCC(=O)CCN1C(=O)C=CC1=O.O=C(CCCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.

What is the InChIKey of 1-[6-(5-amino-4-oxo-6-pyrrol-1-ylhexoxy)-3-oxohexyl]pyrrole-2,5-dione;tert-butyl N-[6-(2-aminoethoxy)-3-oxo-1-pyrrol-1-ylhexan-2-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrol-1-yl)pentanoate?

The InChIKey is LFLPUCOUTABBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5.C17H29N3O4.C13H14N2O6/c21-17(15-22-10-1-2-11-22)18(25)6-4-14-28-13-3-5-16(24)9-12-23-19(26)7-8-20(23)27;1-17(2,3)24-16(22)19-14(13-20-9-4-5-10-20)15(21)7-6-11-23-12-8-18;16-9-4-5-10(17)14(9)8-2-1-3-13(20)21-15-11(18)6-7-12(15)19/h1-2,7-8,10-11,17H,3-6,9,12-15,21H2;4-5,9-10,14H,6-8,11-13,18H2,1-3H3,(H,19,22);4-5H,1-3,6-8H2.

What are the key properties of 1-[6-(5-amino-4-oxo-6-pyrrol-1-ylhexoxy)-3-oxohexyl]pyrrole-2,5-dione;tert-butyl N-[6-(2-aminoethoxy)-3-oxo-1-pyrrol-1-ylhexan-2-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrol-1-yl)pentanoate?

1-[6-(5-amino-4-oxo-6-pyrrol-1-ylhexoxy)-3-oxohexyl]pyrrole-2,5-dione;tert-butyl N-[6-(2-aminoethoxy)-3-oxo-1-pyrrol-1-ylhexan-2-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrol-1-yl)pentanoate has a molecular weight of 1023.15 g/mol, XLogP of 2.24, 30 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(5-amino-4-oxo-6-pyrrol-1-ylhexoxy)-3-oxohexyl]pyrrole-2,5-dione;tert-butyl N-[6-(2-aminoethoxy)-3-oxo-1-pyrrol-1-ylhexan-2-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrol-1-yl)pentanoate is sourced from PubChem (CID 163738163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).