acetic acid;3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-5,5-dimethylimidazolidine-2,4-dione

C32H47N3O8 — CID 56658242

IUPACacetic acid;3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC(=O)O.CC1(C)NC(=O)N(c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C1=O
InChIInChI=1S/C30H43N3O6.C2H4O2/c1-30(2)28(37)33(29(38)32-30)25-12-9-11-22(18-25)10-5-8-17-39-16-7-4-3-6-15-31-20-27(36)23-13-14-26(35)24(19-23)21-34;1-2(3)4/h9,11-14,18-19,27,31,34-36H,3-8,10,15-17,20-21H2,1-2H3,(H,32,38);1H3,(H,3,4)/t27-;/m0./s1
InChIKeyZEYCZRIYUSTZBN-YCBFMBTMSA-N
MW601.74 g/mol
LogP4.03
Rot. Bonds17

About acetic acid;3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-5,5-dimethylimidazolidine-2,4-dione

acetic acid;3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 56658242) has the molecular formula C32H47N3O8 and a molecular weight of 601.74 g/mol. Its IUPAC name is acetic acid;3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Nameacetic acid;3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID56658242
Molecular FormulaC32H47N3O8
Molecular Weight601.74 g/mol
Exact Mass601.34
IUPAC Nameacetic acid;3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC(=O)O.CC1(C)NC(=O)N(c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C1=O
InChIInChI=1S/C30H43N3O6.C2H4O2/c1-30(2)28(37)33(29(38)32-30)25-12-9-11-22(18-25)10-5-8-17-39-16-7-4-3-6-15-31-20-27(36)23-13-14-26(35)24(19-23)21-34;1-2(3)4/h9,11-14,18-19,27,31,34-36H,3-8,10,15-17,20-21H2,1-2H3,(H,32,38);1H3,(H,3,4)/t27-;/m0./s1
InChIKeyZEYCZRIYUSTZBN-YCBFMBTMSA-N
XLogP4.03
TPSA168.66 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.74
LogP ≤ 54.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze acetic acid;3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-5,5-dimethylimidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of acetic acid;3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-5,5-dimethylimidazolidine-2,4-dione (CID 56658242) is acetic acid;3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for acetic acid;3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for acetic acid;3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-5,5-dimethylimidazolidine-2,4-dione is CC(=O)O.CC1(C)NC(=O)N(c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C1=O.
What is the InChIKey of acetic acid;3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is ZEYCZRIYUSTZBN-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H43N3O6.C2H4O2/c1-30(2)28(37)33(29(38)32-30)25-12-9-11-22(18-25)10-5-8-17-39-16-7-4-3-6-15-31-20-27(36)23-13-14-26(35)24(19-23)21-34;1-2(3)4/h9,11-14,18-19,27,31,34-36H,3-8,10,15-17,20-21H2,1-2H3,(H,32,38);1H3,(H,3,4)/t27-;/m0./s1.
What are the key properties of acetic acid;3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-5,5-dimethylimidazolidine-2,4-dione?
acetic acid;3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 601.74 g/mol, XLogP of 4.03, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 56658242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).