N-[2-[2-[2-[4-(3-ethyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylpentoxy)-2-methylpropanamide

About N-[2-[2-[2-[4-(3-ethyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylpentoxy)-2-methylpropanamide

N-[2-[2-[2-[4-(3-ethyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylpentoxy)-2-methylpropanamide (PubChem CID 90822953) has the molecular formula C27H49N3O8 and a molecular weight of 543.70 g/mol. Its IUPAC name is N-[2-[2-[2-[4-(3-ethyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylpentoxy)-2-methylpropanamide.

Molecular Properties

Compound Name	N-[2-[2-[2-[4-(3-ethyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylpentoxy)-2-methylpropanamide
PubChem CID	90822953
Molecular Formula	C27H49N3O8
Molecular Weight	543.70 g/mol
Exact Mass	543.35
IUPAC Name	N-[2-[2-[2-[4-(3-ethyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylpentoxy)-2-methylpropanamide
SMILES	CCc1cc(O)n(CCCC(=O)NCCOCCOCCNC(=O)C(C)(C)OCCC(C)(CC)OC)c1O
InChI	InChI=1S/C27H49N3O8/c1-7-21-20-23(32)30(24(21)33)14-9-10-22(31)28-12-16-36-18-19-37-17-13-29-25(34)26(3,4)38-15-11-27(5,8-2)35-6/h20,32-33H,7-19H2,1-6H3,(H,28,31)(H,29,34)
InChIKey	QXFDBUGLIDGSJS-UHFFFAOYSA-N
XLogP	2.51
TPSA	140.51 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	21
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.70
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[4-(3-ethyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylpentoxy)-2-methylpropanamide?

The IUPAC name of N-[2-[2-[2-[4-(3-ethyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylpentoxy)-2-methylpropanamide (CID 90822953) is N-[2-[2-[2-[4-(3-ethyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylpentoxy)-2-methylpropanamide.

What is the SMILES notation for N-[2-[2-[2-[4-(3-ethyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylpentoxy)-2-methylpropanamide?

The canonical SMILES for N-[2-[2-[2-[4-(3-ethyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylpentoxy)-2-methylpropanamide is CCc1cc(O)n(CCCC(=O)NCCOCCOCCNC(=O)C(C)(C)OCCC(C)(CC)OC)c1O.

What is the InChIKey of N-[2-[2-[2-[4-(3-ethyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylpentoxy)-2-methylpropanamide?

The InChIKey is QXFDBUGLIDGSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N3O8/c1-7-21-20-23(32)30(24(21)33)14-9-10-22(31)28-12-16-36-18-19-37-17-13-29-25(34)26(3,4)38-15-11-27(5,8-2)35-6/h20,32-33H,7-19H2,1-6H3,(H,28,31)(H,29,34).

What are the key properties of N-[2-[2-[2-[4-(3-ethyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylpentoxy)-2-methylpropanamide?

N-[2-[2-[2-[4-(3-ethyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylpentoxy)-2-methylpropanamide has a molecular weight of 543.70 g/mol, XLogP of 2.51, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[4-(3-ethyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylpentoxy)-2-methylpropanamide is sourced from PubChem (CID 90822953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).