acetic acid;2-[3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetamide

C32H46N4O9 — CID 56672115

IUPACacetic acid;2-[3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetamide
SMILESCC(=O)O.NC(=O)CN1C(=O)CN(c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C1=O
InChIInChI=1S/C30H42N4O7.C2H4O2/c31-28(38)19-34-29(39)20-33(30(34)40)25-10-7-9-22(16-25)8-3-6-15-41-14-5-2-1-4-13-32-18-27(37)23-11-12-26(36)24(17-23)21-35;1-2(3)4/h7,9-12,16-17,27,32,35-37H,1-6,8,13-15,18-21H2,(H2,31,38);1H3,(H,3,4)/t27-;/m0./s1
InChIKeyXDGCBYWWQLLSJP-YCBFMBTMSA-N
MW630.74 g/mol
LogP2.45
Rot. Bonds19

About acetic acid;2-[3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetamide

acetic acid;2-[3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 56672115) has the molecular formula C32H46N4O9 and a molecular weight of 630.74 g/mol. Its IUPAC name is acetic acid;2-[3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

Compound Nameacetic acid;2-[3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetamide
PubChem CID56672115
Molecular FormulaC32H46N4O9
Molecular Weight630.74 g/mol
Exact Mass630.33
IUPAC Nameacetic acid;2-[3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetamide
SMILESCC(=O)O.NC(=O)CN1C(=O)CN(c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C1=O
InChIInChI=1S/C30H42N4O7.C2H4O2/c31-28(38)19-34-29(39)20-33(30(34)40)25-10-7-9-22(16-25)8-3-6-15-41-14-5-2-1-4-13-32-18-27(37)23-11-12-26(36)24(17-23)21-35;1-2(3)4/h7,9-12,16-17,27,32,35-37H,1-6,8,13-15,18-21H2,(H2,31,38);1H3,(H,3,4)/t27-;/m0./s1
InChIKeyXDGCBYWWQLLSJP-YCBFMBTMSA-N
XLogP2.45
TPSA202.96 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 52.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetamide?
The IUPAC name of acetic acid;2-[3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetamide (CID 56672115) is acetic acid;2-[3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetamide.
What is the SMILES notation for acetic acid;2-[3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetamide?
The canonical SMILES for acetic acid;2-[3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetamide is CC(=O)O.NC(=O)CN1C(=O)CN(c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C1=O.
What is the InChIKey of acetic acid;2-[3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetamide?
The InChIKey is XDGCBYWWQLLSJP-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H42N4O7.C2H4O2/c31-28(38)19-34-29(39)20-33(30(34)40)25-10-7-9-22(16-25)8-3-6-15-41-14-5-2-1-4-13-32-18-27(37)23-11-12-26(36)24(17-23)21-35;1-2(3)4/h7,9-12,16-17,27,32,35-37H,1-6,8,13-15,18-21H2,(H2,31,38);1H3,(H,3,4)/t27-;/m0./s1.
What are the key properties of acetic acid;2-[3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetamide?
acetic acid;2-[3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 630.74 g/mol, XLogP of 2.45, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 56672115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).