4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol

C35H53N3O6 — CID 163177195

IUPAC4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol
SMILESCCCCC1O[C-](CCc2ccc(O)c(OCC(O)[C+]3C=C(C(C4CCCC4)C(CNC)NCC(C)O)C=N3)c2)C=C1CO
InChIInChI=1S/C35H53N3O6/c1-4-5-10-33-27(21-39)16-28(44-33)13-11-24-12-14-31(41)34(15-24)43-22-32(42)29-17-26(19-38-29)35(25-8-6-7-9-25)30(20-36-3)37-18-23(2)40/h12,14-17,19,23,25,30,32-33,35-37,39-42H,4-11,13,18,20-22H2,1-3H3
InChIKeyXSTXOHHUOGQKPG-UHFFFAOYSA-N
MW611.82 g/mol
LogP4.01
Rot. Bonds19

About 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol

4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol (PubChem CID 163177195) has the molecular formula C35H53N3O6 and a molecular weight of 611.82 g/mol. Its IUPAC name is 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol.

Molecular Properties

Compound Name4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol
PubChem CID163177195
Molecular FormulaC35H53N3O6
Molecular Weight611.82 g/mol
Exact Mass611.39
IUPAC Name4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol
SMILESCCCCC1O[C-](CCc2ccc(O)c(OCC(O)[C+]3C=C(C(C4CCCC4)C(CNC)NCC(C)O)C=N3)c2)C=C1CO
InChIInChI=1S/C35H53N3O6/c1-4-5-10-33-27(21-39)16-28(44-33)13-11-24-12-14-31(41)34(15-24)43-22-32(42)29-17-26(19-38-29)35(25-8-6-7-9-25)30(20-36-3)37-18-23(2)40/h12,14-17,19,23,25,30,32-33,35-37,39-42H,4-11,13,18,20-22H2,1-3H3
InChIKeyXSTXOHHUOGQKPG-UHFFFAOYSA-N
XLogP4.01
TPSA135.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.82
LogP ≤ 54.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol?
The IUPAC name of 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol (CID 163177195) is 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol.
What is the SMILES notation for 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol?
The canonical SMILES for 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol is CCCCC1O[C-](CCc2ccc(O)c(OCC(O)[C+]3C=C(C(C4CCCC4)C(CNC)NCC(C)O)C=N3)c2)C=C1CO.
What is the InChIKey of 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol?
The InChIKey is XSTXOHHUOGQKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N3O6/c1-4-5-10-33-27(21-39)16-28(44-33)13-11-24-12-14-31(41)34(15-24)43-22-32(42)29-17-26(19-38-29)35(25-8-6-7-9-25)30(20-36-3)37-18-23(2)40/h12,14-17,19,23,25,30,32-33,35-37,39-42H,4-11,13,18,20-22H2,1-3H3.
What are the key properties of 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol?
4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol has a molecular weight of 611.82 g/mol, XLogP of 4.01, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[1-cyclopentyl-2-(2-hydroxypropylamino)-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol is sourced from PubChem (CID 163177195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).