[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate

C37H65N5O13 — CID 166482009

About [2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate

[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate (PubChem CID 166482009) has the molecular formula C37H65N5O13 and a molecular weight of 787.95 g/mol. Its IUPAC name is [2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate.

Molecular Properties

• Compound Name: [2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate
• PubChem CID: 166482009
• Molecular Formula: C37H65N5O13
• Molecular Weight: 787.95 g/mol
• Exact Mass: 787.46
• IUPAC Name: [2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate
• SMILES: COC(C)(C)COC(C)(C)CCNC(=O)OCC(COC(=O)NCCC(C)(C)OCC(C)(C)OC)OCCC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C37H65N5O13/c1-34(2,54-25-36(5,6)49-9)15-17-40-32(47)52-23-27(24-53-33(48)41-18-16-35(3,4)55-26-37(7,8)50-10)51-22-14-29(44)39-20-19-38-28(43)13-21-42-30(45)11-12-31(42)46/h11-12,27H,13-26H2,1-10H3,(H,38,43)(H,39,44)(H,40,47)(H,41,48)
• InChIKey: XDHADVNDPHHSHC-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 218.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.95
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 [2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate?

The IUPAC name of [2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate (CID 166482009) is [2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate.

What is the SMILES notation for [2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate?

The canonical SMILES for [2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate is COC(C)(C)COC(C)(C)CCNC(=O)OCC(COC(=O)NCCC(C)(C)OCC(C)(C)OC)OCCC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of [2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate?

The InChIKey is XDHADVNDPHHSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H65N5O13/c1-34(2,54-25-36(5,6)49-9)15-17-40-32(47)52-23-27(24-53-33(48)41-18-16-35(3,4)55-26-37(7,8)50-10)51-22-14-29(44)39-20-19-38-28(43)13-21-42-30(45)11-12-31(42)46/h11-12,27H,13-26H2,1-10H3,(H,38,43)(H,39,44)(H,40,47)(H,41,48).

What are the key properties of [2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate?

[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate has a molecular weight of 787.95 g/mol, XLogP of 1.98, 28 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate is sourced from PubChem (CID 166482009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).