2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dichlorophenyl)methyl]acetamide

C34H47Cl2N3O5SSi — CID 46939111

About 2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dichlorophenyl)methyl]acetamide

2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dichlorophenyl)methyl]acetamide (PubChem CID 46939111) has the molecular formula C34H47Cl2N3O5SSi and a molecular weight of 708.83 g/mol. Its IUPAC name is 2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dichlorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dichlorophenyl)methyl]acetamide
• PubChem CID: 46939111
• Molecular Formula: C34H47Cl2N3O5SSi
• Molecular Weight: 708.83 g/mol
• Exact Mass: 707.24
• IUPAC Name: 2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dichlorophenyl)methyl]acetamide
• SMILES: CC(C)(Cc1cccc(CC(=O)NCc2ccc(Cl)c(Cl)c2)c1)NC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c(NS(C)(=O)=O)c1
• InChI: InChI=1S/C34H47Cl2N3O5SSi/c1-33(2,3)46(7,8)44-31(26-13-15-30(40)29(19-26)39-45(6,42)43)22-38-34(4,5)20-24-11-9-10-23(16-24)18-32(41)37-21-25-12-14-27(35)28(36)17-25/h9-17,19,31,38-40H,18,20-22H2,1-8H3,(H,37,41)/t31-/m0/s1
• InChIKey: YPKUATYOHZVAIL-HKBQPEDESA-N
• XLogP: 7.60
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.83
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dichlorophenyl)methyl]acetamide?

The IUPAC name of 2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dichlorophenyl)methyl]acetamide (CID 46939111) is 2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dichlorophenyl)methyl]acetamide.

What is the SMILES notation for 2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dichlorophenyl)methyl]acetamide?

The canonical SMILES for 2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dichlorophenyl)methyl]acetamide is CC(C)(Cc1cccc(CC(=O)NCc2ccc(Cl)c(Cl)c2)c1)NC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c(NS(C)(=O)=O)c1.

What is the InChIKey of 2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dichlorophenyl)methyl]acetamide?

The InChIKey is YPKUATYOHZVAIL-HKBQPEDESA-N. The full InChI is InChI=1S/C34H47Cl2N3O5SSi/c1-33(2,3)46(7,8)44-31(26-13-15-30(40)29(19-26)39-45(6,42)43)22-38-34(4,5)20-24-11-9-10-23(16-24)18-32(41)37-21-25-12-14-27(35)28(36)17-25/h9-17,19,31,38-40H,18,20-22H2,1-8H3,(H,37,41)/t31-/m0/s1.

What are the key properties of 2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dichlorophenyl)methyl]acetamide?

2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dichlorophenyl)methyl]acetamide has a molecular weight of 708.83 g/mol, XLogP of 7.60, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dichlorophenyl)methyl]acetamide is sourced from PubChem (CID 46939111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).