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

C29H37N3O6S — CID 11467047

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

N-[(2-ethoxyphenyl)methyl]-2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide (PubChem CID 11467047) has the molecular formula C29H37N3O6S and a molecular weight of 555.70 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(2-ethoxyphenyl)methyl]-2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide
• PubChem CID: 11467047
• Molecular Formula: C29H37N3O6S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.24
• IUPAC Name: N-[(2-ethoxyphenyl)methyl]-2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide
• SMILES: CCOc1ccccc1CNC(=O)Cc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1
• InChI: InChI=1S/C29H37N3O6S/c1-4-38-28-8-6-5-7-24(28)18-31-29(35)16-22-11-9-21(10-12-22)15-20(2)30-19-27(34)23-13-14-26(33)25(17-23)32-39(3,36)37/h5-14,17,20,27,30,32-34H,4,15-16,18-19H2,1-3H3,(H,31,35)/t20-,27+/m1/s1
• InChIKey: RTGAAGUIHYXAIL-HRFSGMKKSA-N
• XLogP: 3.28
• TPSA: 136.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide?

The IUPAC name of N-[(2-ethoxyphenyl)methyl]-2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide (CID 11467047) is N-[(2-ethoxyphenyl)methyl]-2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide.

What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide?

The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide is CCOc1ccccc1CNC(=O)Cc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1.

What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide?

The InChIKey is RTGAAGUIHYXAIL-HRFSGMKKSA-N. The full InChI is InChI=1S/C29H37N3O6S/c1-4-38-28-8-6-5-7-24(28)18-31-29(35)16-22-11-9-21(10-12-22)15-20(2)30-19-27(34)23-13-14-26(33)25(17-23)32-39(3,36)37/h5-14,17,20,27,30,32-34H,4,15-16,18-19H2,1-3H3,(H,31,35)/t20-,27+/m1/s1.

What are the key properties of N-[(2-ethoxyphenyl)methyl]-2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide?

N-[(2-ethoxyphenyl)methyl]-2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide has a molecular weight of 555.70 g/mol, XLogP of 3.28, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-ethoxyphenyl)methyl]-2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide is sourced from PubChem (CID 11467047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).