acetic acid;1-ethyl-3-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]urea

C31H49N3O7 — CID 56672268

IUPACacetic acid;1-ethyl-3-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]urea
SMILESCC(=O)O.CCNC(=O)NCc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIInChI=1S/C29H45N3O5.C2H4O2/c1-2-31-29(36)32-20-24-12-9-11-23(18-24)10-5-8-17-37-16-7-4-3-6-15-30-21-28(35)25-13-14-27(34)26(19-25)22-33;1-2(3)4/h9,11-14,18-19,28,30,33-35H,2-8,10,15-17,20-22H2,1H3,(H2,31,32,36);1H3,(H,3,4)/t28-;/m0./s1
InChIKeyDGKFZLACNWTHNL-JCOPYZAKSA-N
MW575.75 g/mol
LogP4.02
Rot. Bonds19

About acetic acid;1-ethyl-3-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]urea

acetic acid;1-ethyl-3-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]urea (PubChem CID 56672268) has the molecular formula C31H49N3O7 and a molecular weight of 575.75 g/mol. Its IUPAC name is acetic acid;1-ethyl-3-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]urea.

Molecular Properties

Compound Nameacetic acid;1-ethyl-3-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]urea
PubChem CID56672268
Molecular FormulaC31H49N3O7
Molecular Weight575.75 g/mol
Exact Mass575.36
IUPAC Nameacetic acid;1-ethyl-3-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]urea
SMILESCC(=O)O.CCNC(=O)NCc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIInChI=1S/C29H45N3O5.C2H4O2/c1-2-31-29(36)32-20-24-12-9-11-23(18-24)10-5-8-17-37-16-7-4-3-6-15-30-21-28(35)25-13-14-27(34)26(19-25)22-33;1-2(3)4/h9,11-14,18-19,28,30,33-35H,2-8,10,15-17,20-22H2,1H3,(H2,31,32,36);1H3,(H,3,4)/t28-;/m0./s1
InChIKeyDGKFZLACNWTHNL-JCOPYZAKSA-N
XLogP4.02
TPSA160.38 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 54.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-ethyl-3-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]urea?
The IUPAC name of acetic acid;1-ethyl-3-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]urea (CID 56672268) is acetic acid;1-ethyl-3-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]urea.
What is the SMILES notation for acetic acid;1-ethyl-3-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]urea?
The canonical SMILES for acetic acid;1-ethyl-3-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]urea is CC(=O)O.CCNC(=O)NCc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.
What is the InChIKey of acetic acid;1-ethyl-3-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]urea?
The InChIKey is DGKFZLACNWTHNL-JCOPYZAKSA-N. The full InChI is InChI=1S/C29H45N3O5.C2H4O2/c1-2-31-29(36)32-20-24-12-9-11-23(18-24)10-5-8-17-37-16-7-4-3-6-15-30-21-28(35)25-13-14-27(34)26(19-25)22-33;1-2(3)4/h9,11-14,18-19,28,30,33-35H,2-8,10,15-17,20-22H2,1H3,(H2,31,32,36);1H3,(H,3,4)/t28-;/m0./s1.
What are the key properties of acetic acid;1-ethyl-3-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]urea?
acetic acid;1-ethyl-3-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]urea has a molecular weight of 575.75 g/mol, XLogP of 4.02, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-ethyl-3-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]urea is sourced from PubChem (CID 56672268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).