2-[2-[2-[2-[2-[2-[2-(butoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 5-(2,5-dioxopyrrol-1-yl)pentanoate

C31H50N4O13 — CID 59770656

About 2-[2-[2-[2-[2-[2-[2-(butoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 5-(2,5-dioxopyrrol-1-yl)pentanoate

2-[2-[2-[2-[2-[2-[2-(butoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 5-(2,5-dioxopyrrol-1-yl)pentanoate (PubChem CID 59770656) has the molecular formula C31H50N4O13 and a molecular weight of 686.76 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[2-(butoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 5-(2,5-dioxopyrrol-1-yl)pentanoate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-[2-(butoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 5-(2,5-dioxopyrrol-1-yl)pentanoate
• PubChem CID: 59770656
• Molecular Formula: C31H50N4O13
• Molecular Weight: 686.76 g/mol
• Exact Mass: 686.34
• IUPAC Name: 2-[2-[2-[2-[2-[2-[2-(butoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 5-(2,5-dioxopyrrol-1-yl)pentanoate
• SMILES: CCCCOC(=O)NCCOCCOCCNC(=O)COCC(=O)OCCN(CCOC(=O)CCCCN1C(=O)C=CC1=O)CC(C)=O
• InChI: InChI=1S/C31H50N4O13/c1-3-4-15-48-31(42)33-11-17-44-21-20-43-16-10-32-26(37)23-45-24-30(41)47-19-14-34(22-25(2)36)13-18-46-29(40)7-5-6-12-35-27(38)8-9-28(35)39/h8-9H,3-7,10-24H2,1-2H3,(H,32,37)(H,33,42)
• InChIKey: VZGNBVUGMPXSQP-UHFFFAOYSA-N
• XLogP: -0.25
• TPSA: 205.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.76
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[2-(butoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 5-(2,5-dioxopyrrol-1-yl)pentanoate?

The IUPAC name of 2-[2-[2-[2-[2-[2-[2-(butoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 5-(2,5-dioxopyrrol-1-yl)pentanoate (CID 59770656) is 2-[2-[2-[2-[2-[2-[2-(butoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 5-(2,5-dioxopyrrol-1-yl)pentanoate.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-[2-(butoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 5-(2,5-dioxopyrrol-1-yl)pentanoate?

The canonical SMILES for 2-[2-[2-[2-[2-[2-[2-(butoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 5-(2,5-dioxopyrrol-1-yl)pentanoate is CCCCOC(=O)NCCOCCOCCNC(=O)COCC(=O)OCCN(CCOC(=O)CCCCN1C(=O)C=CC1=O)CC(C)=O.

What is the InChIKey of 2-[2-[2-[2-[2-[2-[2-(butoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 5-(2,5-dioxopyrrol-1-yl)pentanoate?

The InChIKey is VZGNBVUGMPXSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N4O13/c1-3-4-15-48-31(42)33-11-17-44-21-20-43-16-10-32-26(37)23-45-24-30(41)47-19-14-34(22-25(2)36)13-18-46-29(40)7-5-6-12-35-27(38)8-9-28(35)39/h8-9H,3-7,10-24H2,1-2H3,(H,32,37)(H,33,42).

What are the key properties of 2-[2-[2-[2-[2-[2-[2-(butoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 5-(2,5-dioxopyrrol-1-yl)pentanoate?

2-[2-[2-[2-[2-[2-[2-(butoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 5-(2,5-dioxopyrrol-1-yl)pentanoate has a molecular weight of 686.76 g/mol, XLogP of -0.25, 29 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-[2-(butoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 5-(2,5-dioxopyrrol-1-yl)pentanoate is sourced from PubChem (CID 59770656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).