tert-butyl N-[3-[2-[2-[2-[2-[[4-(2,5-dihydroxypyrrol-1-yl)-2-oxobutyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate

C24H42N4O10 — CID 91616148

About tert-butyl N-[3-[2-[2-[2-[2-[[4-(2,5-dihydroxypyrrol-1-yl)-2-oxobutyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate

tert-butyl N-[3-[2-[2-[2-[2-[[4-(2,5-dihydroxypyrrol-1-yl)-2-oxobutyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate (PubChem CID 91616148) has the molecular formula C24H42N4O10 and a molecular weight of 546.62 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[2-[2-[2-[[4-(2,5-dihydroxypyrrol-1-yl)-2-oxobutyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[2-[2-[2-[[4-(2,5-dihydroxypyrrol-1-yl)-2-oxobutyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate
• PubChem CID: 91616148
• Molecular Formula: C24H42N4O10
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.29
• IUPAC Name: tert-butyl N-[3-[2-[2-[2-[2-[[4-(2,5-dihydroxypyrrol-1-yl)-2-oxobutyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate
• SMILES: CC(C)(C)OC(=O)NNC(=O)CCOCCOCCOCCOCCNCC(=O)CCn1c(O)ccc1O
• InChI: InChI=1S/C24H42N4O10/c1-24(2,3)38-23(33)27-26-20(30)7-10-34-12-14-36-16-17-37-15-13-35-11-8-25-18-19(29)6-9-28-21(31)4-5-22(28)32/h4-5,25,31-32H,6-18H2,1-3H3,(H,26,30)(H,27,33)
• InChIKey: IYHBKHCZLOSUSO-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 178.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[[4-(2,5-dihydroxypyrrol-1-yl)-2-oxobutyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[2-[2-[2-[[4-(2,5-dihydroxypyrrol-1-yl)-2-oxobutyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate (CID 91616148) is tert-butyl N-[3-[2-[2-[2-[2-[[4-(2,5-dihydroxypyrrol-1-yl)-2-oxobutyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[2-[2-[2-[[4-(2,5-dihydroxypyrrol-1-yl)-2-oxobutyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[2-[2-[2-[[4-(2,5-dihydroxypyrrol-1-yl)-2-oxobutyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate is CC(C)(C)OC(=O)NNC(=O)CCOCCOCCOCCOCCNCC(=O)CCn1c(O)ccc1O.

What is the InChIKey of tert-butyl N-[3-[2-[2-[2-[2-[[4-(2,5-dihydroxypyrrol-1-yl)-2-oxobutyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate?

The InChIKey is IYHBKHCZLOSUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O10/c1-24(2,3)38-23(33)27-26-20(30)7-10-34-12-14-36-16-17-37-15-13-35-11-8-25-18-19(29)6-9-28-21(31)4-5-22(28)32/h4-5,25,31-32H,6-18H2,1-3H3,(H,26,30)(H,27,33).

What are the key properties of tert-butyl N-[3-[2-[2-[2-[2-[[4-(2,5-dihydroxypyrrol-1-yl)-2-oxobutyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate?

tert-butyl N-[3-[2-[2-[2-[2-[[4-(2,5-dihydroxypyrrol-1-yl)-2-oxobutyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate has a molecular weight of 546.62 g/mol, XLogP of 0.46, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[2-[2-[2-[[4-(2,5-dihydroxypyrrol-1-yl)-2-oxobutyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate is sourced from PubChem (CID 91616148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).