4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[(1S,2R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]ethoxy]phenol

C35H53N3O5 — CID 163155745

IUPAC4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[(1S,2R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]ethoxy]phenol
SMILESCCCCC1O[C-](CCc2ccc(O)c(OCC[C+]3C=C([C@H](C4CCCC4)[C@H](CNC)NC[C@H](C)O)C=N3)c2)C=C1CO
InChIInChI=1S/C35H53N3O5/c1-4-5-10-33-28(23-39)19-30(43-33)13-11-25-12-14-32(41)34(17-25)42-16-15-29-18-27(21-37-29)35(26-8-6-7-9-26)31(22-36-3)38-20-24(2)40/h12,14,17-19,21,24,26,31,33,35-36,38-41H,4-11,13,15-16,20,22-23H2,1-3H3/t24-,31-,33?,35-/m0/s1
InChIKeyPAOVBZSAVFGZSY-CWPSYUNZSA-N
MW595.83 g/mol
LogP5.04
Rot. Bonds19

About 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[(1S,2R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]ethoxy]phenol

4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[(1S,2R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]ethoxy]phenol (PubChem CID 163155745) has the molecular formula C35H53N3O5 and a molecular weight of 595.83 g/mol. Its IUPAC name is 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[(1S,2R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]ethoxy]phenol.

Molecular Properties

Compound Name4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[(1S,2R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]ethoxy]phenol
PubChem CID163155745
Molecular FormulaC35H53N3O5
Molecular Weight595.83 g/mol
Exact Mass595.40
IUPAC Name4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[(1S,2R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]ethoxy]phenol
SMILESCCCCC1O[C-](CCc2ccc(O)c(OCC[C+]3C=C([C@H](C4CCCC4)[C@H](CNC)NC[C@H](C)O)C=N3)c2)C=C1CO
InChIInChI=1S/C35H53N3O5/c1-4-5-10-33-28(23-39)19-30(43-33)13-11-25-12-14-32(41)34(17-25)42-16-15-29-18-27(21-37-29)35(26-8-6-7-9-26)31(22-36-3)38-20-24(2)40/h12,14,17-19,21,24,26,31,33,35-36,38-41H,4-11,13,15-16,20,22-23H2,1-3H3/t24-,31-,33?,35-/m0/s1
InChIKeyPAOVBZSAVFGZSY-CWPSYUNZSA-N
XLogP5.04
TPSA115.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.83
LogP ≤ 55.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[(1S,2R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]ethoxy]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-[(1S,2R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]ethoxy]phenol?
The IUPAC name of 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[(1S,2R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]ethoxy]phenol (CID 163155745) is 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[(1S,2R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]ethoxy]phenol.
What is the SMILES notation for 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[(1S,2R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]ethoxy]phenol?
The canonical SMILES for 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[(1S,2R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]ethoxy]phenol is CCCCC1O[C-](CCc2ccc(O)c(OCC[C+]3C=C([C@H](C4CCCC4)[C@H](CNC)NC[C@H](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-[(1S,2R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]ethoxy]phenol?
The InChIKey is PAOVBZSAVFGZSY-CWPSYUNZSA-N. The full InChI is InChI=1S/C35H53N3O5/c1-4-5-10-33-28(23-39)19-30(43-33)13-11-25-12-14-32(41)34(17-25)42-16-15-29-18-27(21-37-29)35(26-8-6-7-9-26)31(22-36-3)38-20-24(2)40/h12,14,17-19,21,24,26,31,33,35-36,38-41H,4-11,13,15-16,20,22-23H2,1-3H3/t24-,31-,33?,35-/m0/s1.
What are the key properties of 4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[(1S,2R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]ethoxy]phenol?
4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-[4-[(1S,2R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]ethoxy]phenol has a molecular weight of 595.83 g/mol, XLogP of 5.04, 19 rotatable bonds, 5 hydrogen bond donors, and 8 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-[(1S,2R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]-3-(methylamino)propyl]pyrrol-2-ylium-2-yl]ethoxy]phenol is sourced from PubChem (CID 163155745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).