tert-butyl N-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate

C23H40N4O10 — CID 91457911

About tert-butyl N-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate

tert-butyl N-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate (PubChem CID 91457911) has the molecular formula C23H40N4O10 and a molecular weight of 532.59 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate
• PubChem CID: 91457911
• Molecular Formula: C23H40N4O10
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.27
• IUPAC Name: tert-butyl N-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate
• SMILES: CC(C)(C)OC(=O)NNC(=O)CCOCCOCCOCCOCCNC(=O)CCn1c(O)ccc1O
• InChI: InChI=1S/C23H40N4O10/c1-23(2,3)37-22(32)26-25-19(29)7-10-33-12-14-35-16-17-36-15-13-34-11-8-24-18(28)6-9-27-20(30)4-5-21(27)31/h4-5,30-31H,6-17H2,1-3H3,(H,24,28)(H,25,29)(H,26,32)
• InChIKey: MJGSCYMJGCDLJJ-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 178.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate (CID 91457911) is tert-butyl N-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate is CC(C)(C)OC(=O)NNC(=O)CCOCCOCCOCCOCCNC(=O)CCn1c(O)ccc1O.

What is the InChIKey of tert-butyl N-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate?

The InChIKey is MJGSCYMJGCDLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O10/c1-23(2,3)37-22(32)26-25-19(29)7-10-33-12-14-35-16-17-36-15-13-34-11-8-24-18(28)6-9-27-20(30)4-5-21(27)31/h4-5,30-31H,6-17H2,1-3H3,(H,24,28)(H,25,29)(H,26,32).

What are the key properties of tert-butyl N-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate?

tert-butyl N-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate has a molecular weight of 532.59 g/mol, XLogP of 0.42, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate is sourced from PubChem (CID 91457911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).