2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide

C29H37N3O5S — CID 11489574

IUPAC2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide
SMILESC[C@H](Cc1cccc(CC(=O)NCCCc2ccccc2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C29H37N3O5S/c1-21(31-20-28(34)25-13-14-27(33)26(19-25)32-38(2,36)37)16-23-10-6-11-24(17-23)18-29(35)30-15-7-12-22-8-4-3-5-9-22/h3-6,8-11,13-14,17,19,21,28,31-34H,7,12,15-16,18,20H2,1-2H3,(H,30,35)/t21-,28+/m1/s1
InChIKeyWNUBTKNYYAYBAW-PIKZIKFNSA-N
MW539.70 g/mol
LogP3.31
Rot. Bonds14

About 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide

2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide (PubChem CID 11489574) has the molecular formula C29H37N3O5S and a molecular weight of 539.70 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide
PubChem CID11489574
Molecular FormulaC29H37N3O5S
Molecular Weight539.70 g/mol
Exact Mass539.25
IUPAC Name2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide
SMILESC[C@H](Cc1cccc(CC(=O)NCCCc2ccccc2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C29H37N3O5S/c1-21(31-20-28(34)25-13-14-27(33)26(19-25)32-38(2,36)37)16-23-10-6-11-24(17-23)18-29(35)30-15-7-12-22-8-4-3-5-9-22/h3-6,8-11,13-14,17,19,21,28,31-34H,7,12,15-16,18,20H2,1-2H3,(H,30,35)/t21-,28+/m1/s1
InChIKeyWNUBTKNYYAYBAW-PIKZIKFNSA-N
XLogP3.31
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 53.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide (CID 11489574) is 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide is C[C@H](Cc1cccc(CC(=O)NCCCc2ccccc2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1.
What is the InChIKey of 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide?
The InChIKey is WNUBTKNYYAYBAW-PIKZIKFNSA-N. The full InChI is InChI=1S/C29H37N3O5S/c1-21(31-20-28(34)25-13-14-27(33)26(19-25)32-38(2,36)37)16-23-10-6-11-24(17-23)18-29(35)30-15-7-12-22-8-4-3-5-9-22/h3-6,8-11,13-14,17,19,21,28,31-34H,7,12,15-16,18,20H2,1-2H3,(H,30,35)/t21-,28+/m1/s1.
What are the key properties of 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide?
2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide has a molecular weight of 539.70 g/mol, XLogP of 3.31, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 11489574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).