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

C34H48BrN3O5SSi — CID 59421957

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

N-[(4-bromophenyl)methyl]-2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide (PubChem CID 59421957) has the molecular formula C34H48BrN3O5SSi and a molecular weight of 718.83 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
• PubChem CID: 59421957
• Molecular Formula: C34H48BrN3O5SSi
• Molecular Weight: 718.83 g/mol
• Exact Mass: 717.23
• IUPAC Name: N-[(4-bromophenyl)methyl]-2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
• SMILES: CC(C)(Cc1cccc(CC(=O)NCc2ccc(Br)cc2)c1)NC[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c(NS(C)(=O)=O)c1
• InChI: InChI=1S/C34H48BrN3O5SSi/c1-33(2,3)45(7,8)43-31(27-14-17-30(39)29(20-27)38-44(6,41)42)23-37-34(4,5)21-26-11-9-10-25(18-26)19-32(40)36-22-24-12-15-28(35)16-13-24/h9-18,20,31,37-39H,19,21-23H2,1-8H3,(H,36,40)/t31-/m1/s1
• InChIKey: BGGCTAPNKGGYLX-WJOKGBTCSA-N
• XLogP: 7.06
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.83
LogP ≤ 5	7.06
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 N-[(4-bromophenyl)methyl]-2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide?

The IUPAC name of N-[(4-bromophenyl)methyl]-2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide (CID 59421957) is N-[(4-bromophenyl)methyl]-2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide.

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

The canonical SMILES for N-[(4-bromophenyl)methyl]-2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide is CC(C)(Cc1cccc(CC(=O)NCc2ccc(Br)cc2)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 N-[(4-bromophenyl)methyl]-2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide?

The InChIKey is BGGCTAPNKGGYLX-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H48BrN3O5SSi/c1-33(2,3)45(7,8)43-31(27-14-17-30(39)29(20-27)38-44(6,41)42)23-37-34(4,5)21-26-11-9-10-25(18-26)19-32(40)36-22-24-12-15-28(35)16-13-24/h9-18,20,31,37-39H,19,21-23H2,1-8H3,(H,36,40)/t31-/m1/s1.

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

N-[(4-bromophenyl)methyl]-2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide has a molecular weight of 718.83 g/mol, XLogP of 7.06, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide is sourced from PubChem (CID 59421957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).