2-[3,5-bis[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate

C39H51N9O15 — CID 58986528

About 2-[3,5-bis[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate

2-[3,5-bis[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate (PubChem CID 58986528) has the molecular formula C39H51N9O15 and a molecular weight of 885.88 g/mol. Its IUPAC name is 2-[3,5-bis[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate.

Molecular Properties

• Compound Name: 2-[3,5-bis[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
• PubChem CID: 58986528
• Molecular Formula: C39H51N9O15
• Molecular Weight: 885.88 g/mol
• Exact Mass: 885.35
• IUPAC Name: 2-[3,5-bis[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
• SMILES: O=C(NCCCCCN1C(=O)C=CC1=O)OCCn1c(=O)n(CCOC(=O)NCCCCCN2C(=O)C=CC2=O)c(=O)n(CCOC(=O)NCCCCCN2C(=O)C=CC2=O)c1=O
• InChI: InChI=1S/C39H51N9O15/c49-28-10-11-29(50)43(28)19-7-1-4-16-40-34(55)61-25-22-46-37(58)47(23-26-62-35(56)41-17-5-2-8-20-44-30(51)12-13-31(44)52)39(60)48(38(46)59)24-27-63-36(57)42-18-6-3-9-21-45-32(53)14-15-33(45)54/h10-15H,1-9,16-27H2,(H,40,55)(H,41,56)(H,42,57)
• InChIKey: WWLNZYOGOMIKEN-UHFFFAOYSA-N
• XLogP: -1.36
• TPSA: 293.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.88
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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-[3,5-bis[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate?

The IUPAC name of 2-[3,5-bis[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate (CID 58986528) is 2-[3,5-bis[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate.

What is the SMILES notation for 2-[3,5-bis[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate?

The canonical SMILES for 2-[3,5-bis[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate is O=C(NCCCCCN1C(=O)C=CC1=O)OCCn1c(=O)n(CCOC(=O)NCCCCCN2C(=O)C=CC2=O)c(=O)n(CCOC(=O)NCCCCCN2C(=O)C=CC2=O)c1=O.

What is the InChIKey of 2-[3,5-bis[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate?

The InChIKey is WWLNZYOGOMIKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N9O15/c49-28-10-11-29(50)43(28)19-7-1-4-16-40-34(55)61-25-22-46-37(58)47(23-26-62-35(56)41-17-5-2-8-20-44-30(51)12-13-31(44)52)39(60)48(38(46)59)24-27-63-36(57)42-18-6-3-9-21-45-32(53)14-15-33(45)54/h10-15H,1-9,16-27H2,(H,40,55)(H,41,56)(H,42,57).

What are the key properties of 2-[3,5-bis[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate?

2-[3,5-bis[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate has a molecular weight of 885.88 g/mol, XLogP of -1.36, 27 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate is sourced from PubChem (CID 58986528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).