(2R)-2-(3-chlorophenyl)-N-[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]-2-hydroxyacetamide

C40H48Cl2N2O5 — CID 44522847

IUPAC(2R)-2-(3-chlorophenyl)-N-[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]-2-hydroxyacetamide
SMILESC[C@H](Cc1ccc(OCCCCCCOc2ccc(C[C@@H](C)NC(=O)[C@H](O)c3cccc(Cl)c3)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C40H48Cl2N2O5/c1-28(43-27-38(45)32-9-7-11-34(41)25-32)23-30-13-17-36(18-14-30)48-21-5-3-4-6-22-49-37-19-15-31(16-20-37)24-29(2)44-40(47)39(46)33-10-8-12-35(42)26-33/h7-20,25-26,28-29,38-39,43,45-46H,3-6,21-24,27H2,1-2H3,(H,44,47)/t28-,29-,38+,39-/m1/s1
InChIKeyQSJSJIUGWYQVEM-CHIQZTBUSA-N
MW707.74 g/mol
LogP8.05
Rot. Bonds20

About (2R)-2-(3-chlorophenyl)-N-[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]-2-hydroxyacetamide

(2R)-2-(3-chlorophenyl)-N-[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]-2-hydroxyacetamide (PubChem CID 44522847) has the molecular formula C40H48Cl2N2O5 and a molecular weight of 707.74 g/mol. Its IUPAC name is (2R)-2-(3-chlorophenyl)-N-[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]-2-hydroxyacetamide.

Molecular Properties

Compound Name(2R)-2-(3-chlorophenyl)-N-[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]-2-hydroxyacetamide
PubChem CID44522847
Molecular FormulaC40H48Cl2N2O5
Molecular Weight707.74 g/mol
Exact Mass706.29
IUPAC Name(2R)-2-(3-chlorophenyl)-N-[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]-2-hydroxyacetamide
SMILESC[C@H](Cc1ccc(OCCCCCCOc2ccc(C[C@@H](C)NC(=O)[C@H](O)c3cccc(Cl)c3)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C40H48Cl2N2O5/c1-28(43-27-38(45)32-9-7-11-34(41)25-32)23-30-13-17-36(18-14-30)48-21-5-3-4-6-22-49-37-19-15-31(16-20-37)24-29(2)44-40(47)39(46)33-10-8-12-35(42)26-33/h7-20,25-26,28-29,38-39,43,45-46H,3-6,21-24,27H2,1-2H3,(H,44,47)/t28-,29-,38+,39-/m1/s1
InChIKeyQSJSJIUGWYQVEM-CHIQZTBUSA-N
XLogP8.05
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.74
LogP ≤ 58.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-(3-chlorophenyl)-N-[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]-2-hydroxyacetamide with MolForge

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Related Compounds

CID 6539260
CID 6539260
CID 9960476
CID 9960476
CID 18628023
CID 18628023
CID 20227972
CID 20227972
CID 44522839
CID 44522839
CID 44522755
CID 44522755
CID 44522815
CID 44522815
CID 44522819
CID 44522819
CID 44522830
CID 44522830
CID 44522835
CID 44522835
CID 44522837
CID 44522837
CID 44522840
CID 44522840

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chlorophenyl)-N-[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]-2-hydroxyacetamide?
The IUPAC name of (2R)-2-(3-chlorophenyl)-N-[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]-2-hydroxyacetamide (CID 44522847) is (2R)-2-(3-chlorophenyl)-N-[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]-2-hydroxyacetamide.
What is the SMILES notation for (2R)-2-(3-chlorophenyl)-N-[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]-2-hydroxyacetamide?
The canonical SMILES for (2R)-2-(3-chlorophenyl)-N-[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]-2-hydroxyacetamide is C[C@H](Cc1ccc(OCCCCCCOc2ccc(C[C@@H](C)NC(=O)[C@H](O)c3cccc(Cl)c3)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1.
What is the InChIKey of (2R)-2-(3-chlorophenyl)-N-[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]-2-hydroxyacetamide?
The InChIKey is QSJSJIUGWYQVEM-CHIQZTBUSA-N. The full InChI is InChI=1S/C40H48Cl2N2O5/c1-28(43-27-38(45)32-9-7-11-34(41)25-32)23-30-13-17-36(18-14-30)48-21-5-3-4-6-22-49-37-19-15-31(16-20-37)24-29(2)44-40(47)39(46)33-10-8-12-35(42)26-33/h7-20,25-26,28-29,38-39,43,45-46H,3-6,21-24,27H2,1-2H3,(H,44,47)/t28-,29-,38+,39-/m1/s1.
What are the key properties of (2R)-2-(3-chlorophenyl)-N-[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]-2-hydroxyacetamide?
(2R)-2-(3-chlorophenyl)-N-[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]-2-hydroxyacetamide has a molecular weight of 707.74 g/mol, XLogP of 8.05, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chlorophenyl)-N-[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 44522847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).