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

C28H35N3O6S — CID 11489605

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

2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 11489605) has the molecular formula C28H35N3O6S and a molecular weight of 541.67 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-[(2-methoxyphenyl)methyl]acetamide
• PubChem CID: 11489605
• Molecular Formula: C28H35N3O6S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.22
• IUPAC Name: 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-[(2-methoxyphenyl)methyl]acetamide
• SMILES: COc1ccccc1CNC(=O)Cc1cccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c1
• InChI: InChI=1S/C28H35N3O6S/c1-19(29-18-26(33)22-11-12-25(32)24(16-22)31-38(3,35)36)13-20-7-6-8-21(14-20)15-28(34)30-17-23-9-4-5-10-27(23)37-2/h4-12,14,16,19,26,29,31-33H,13,15,17-18H2,1-3H3,(H,30,34)/t19-,26+/m1/s1
• InChIKey: ABUCIAUEIGSSGO-BCHFMIIMSA-N
• XLogP: 2.89
• TPSA: 136.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	2.89
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 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-[(2-methoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-[(2-methoxyphenyl)methyl]acetamide (CID 11489605) is 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-[(2-methoxyphenyl)methyl]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-[(2-methoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-[(2-methoxyphenyl)methyl]acetamide is COc1ccccc1CNC(=O)Cc1cccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c1.

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

The InChIKey is ABUCIAUEIGSSGO-BCHFMIIMSA-N. The full InChI is InChI=1S/C28H35N3O6S/c1-19(29-18-26(33)22-11-12-25(32)24(16-22)31-38(3,35)36)13-20-7-6-8-21(14-20)15-28(34)30-17-23-9-4-5-10-27(23)37-2/h4-12,14,16,19,26,29,31-33H,13,15,17-18H2,1-3H3,(H,30,34)/t19-,26+/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-[(2-methoxyphenyl)methyl]acetamide?

2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 541.67 g/mol, XLogP of 2.89, 13 rotatable bonds, 5 hydrogen bond donors, and 7 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-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 11489605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).