acetic acid;3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(3-methylbutyl)benzamide

About acetic acid;3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(3-methylbutyl)benzamide

acetic acid;3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(3-methylbutyl)benzamide (PubChem CID 69387144) has the molecular formula C34H46N2O8 and a molecular weight of 610.75 g/mol. Its IUPAC name is acetic acid;3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name	acetic acid;3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(3-methylbutyl)benzamide
PubChem CID	69387144
Molecular Formula	C34H46N2O8
Molecular Weight	610.75 g/mol
Exact Mass	610.33
IUPAC Name	acetic acid;3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(3-methylbutyl)benzamide
SMILES	CC(=O)O.CC(C)CCNC(=O)c1cccc(COCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)c1
InChI	InChI=1S/C32H42N2O6.C2H4O2/c1-23(2)12-15-34-32(38)27-5-3-4-25(18-27)22-39-16-17-40-29-9-6-24(7-10-29)13-14-33-20-31(37)26-8-11-30(36)28(19-26)21-35;1-2(3)4/h3-11,18-19,23,31,33,35-37H,12-17,20-22H2,1-2H3,(H,34,38);1H3,(H,3,4)/t31-;/m0./s1
InChIKey	YEPWMIDIIXFCCL-YNMZEGNTSA-N
XLogP	4.21
TPSA	157.58 Å²
H-Bond Donors	6
H-Bond Acceptors	8
Rotatable Bonds	17
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(3-methylbutyl)benzamide?

The IUPAC name of acetic acid;3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(3-methylbutyl)benzamide (CID 69387144) is acetic acid;3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(3-methylbutyl)benzamide.

What is the SMILES notation for acetic acid;3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(3-methylbutyl)benzamide?

The canonical SMILES for acetic acid;3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(3-methylbutyl)benzamide is CC(=O)O.CC(C)CCNC(=O)c1cccc(COCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)c1.

What is the InChIKey of acetic acid;3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(3-methylbutyl)benzamide?

The InChIKey is YEPWMIDIIXFCCL-YNMZEGNTSA-N. The full InChI is InChI=1S/C32H42N2O6.C2H4O2/c1-23(2)12-15-34-32(38)27-5-3-4-25(18-27)22-39-16-17-40-29-9-6-24(7-10-29)13-14-33-20-31(37)26-8-11-30(36)28(19-26)21-35;1-2(3)4/h3-11,18-19,23,31,33,35-37H,12-17,20-22H2,1-2H3,(H,34,38);1H3,(H,3,4)/t31-;/m0./s1.

What are the key properties of acetic acid;3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(3-methylbutyl)benzamide?

acetic acid;3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(3-methylbutyl)benzamide has a molecular weight of 610.75 g/mol, XLogP of 4.21, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 69387144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).