[2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate

C38H67N5O13 — CID 166482014

About [2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate

[2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate (PubChem CID 166482014) has the molecular formula C38H67N5O13 and a molecular weight of 801.98 g/mol. Its IUPAC name is [2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate.

Molecular Properties

• Compound Name: [2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate
• PubChem CID: 166482014
• Molecular Formula: C38H67N5O13
• Molecular Weight: 801.98 g/mol
• Exact Mass: 801.47
• IUPAC Name: [2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-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)OCCCC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C38H67N5O13/c1-35(2,55-26-37(5,6)50-9)16-18-41-33(48)53-24-28(25-54-34(49)42-19-17-36(3,4)56-27-38(7,8)51-10)52-23-11-12-29(44)39-20-21-40-30(45)15-22-43-31(46)13-14-32(43)47/h13-14,28H,11-12,15-27H2,1-10H3,(H,39,44)(H,40,45)(H,41,48)(H,42,49)
• InChIKey: VXWBUIBTDUZJSI-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 218.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.98
LogP ≤ 5	2.37
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-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate?

The IUPAC name of [2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate (CID 166482014) is [2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-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-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate?

The canonical SMILES for [2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-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)OCCCC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of [2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate?

The InChIKey is VXWBUIBTDUZJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H67N5O13/c1-35(2,55-26-37(5,6)50-9)16-18-41-33(48)53-24-28(25-54-34(49)42-19-17-36(3,4)56-27-38(7,8)51-10)52-23-11-12-29(44)39-20-21-40-30(45)15-22-43-31(46)13-14-32(43)47/h13-14,28H,11-12,15-27H2,1-10H3,(H,39,44)(H,40,45)(H,41,48)(H,42,49).

What are the key properties of [2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate?

[2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate has a molecular weight of 801.98 g/mol, XLogP of 2.37, 29 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate is sourced from PubChem (CID 166482014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).