2-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-formamido-4-hydroxyphenyl)ethyl]amino]propyl]phenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide

C35H50N4O4Si — CID 58907512

About 2-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-formamido-4-hydroxyphenyl)ethyl]amino]propyl]phenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide

2-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-formamido-4-hydroxyphenyl)ethyl]amino]propyl]phenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide (PubChem CID 58907512) has the molecular formula C35H50N4O4Si and a molecular weight of 618.90 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-formamido-4-hydroxyphenyl)ethyl]amino]propyl]phenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-formamido-4-hydroxyphenyl)ethyl]amino]propyl]phenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
• PubChem CID: 58907512
• Molecular Formula: C35H50N4O4Si
• Molecular Weight: 618.90 g/mol
• Exact Mass: 618.36
• IUPAC Name: 2-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-formamido-4-hydroxyphenyl)ethyl]amino]propyl]phenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
• SMILES: C[C@H](Cc1cccc(CC(=O)NCc2ccc(N(C)C)cc2)c1)NC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c(NC=O)c1
• InChI: InChI=1S/C35H50N4O4Si/c1-25(36-23-33(43-44(7,8)35(2,3)4)29-14-17-32(41)31(21-29)38-24-40)18-27-10-9-11-28(19-27)20-34(42)37-22-26-12-15-30(16-13-26)39(5)6/h9-17,19,21,24-25,33,36,41H,18,20,22-23H2,1-8H3,(H,37,42)(H,38,40)/t25-,33+/m1/s1
• InChIKey: CENJDSJKQJBNGO-HPMVVLTCSA-N
• XLogP: 6.17
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.90
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-formamido-4-hydroxyphenyl)ethyl]amino]propyl]phenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?

The IUPAC name of 2-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-formamido-4-hydroxyphenyl)ethyl]amino]propyl]phenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide (CID 58907512) is 2-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-formamido-4-hydroxyphenyl)ethyl]amino]propyl]phenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-formamido-4-hydroxyphenyl)ethyl]amino]propyl]phenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?

The canonical SMILES for 2-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-formamido-4-hydroxyphenyl)ethyl]amino]propyl]phenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide is C[C@H](Cc1cccc(CC(=O)NCc2ccc(N(C)C)cc2)c1)NC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c(NC=O)c1.

What is the InChIKey of 2-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-formamido-4-hydroxyphenyl)ethyl]amino]propyl]phenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?

The InChIKey is CENJDSJKQJBNGO-HPMVVLTCSA-N. The full InChI is InChI=1S/C35H50N4O4Si/c1-25(36-23-33(43-44(7,8)35(2,3)4)29-14-17-32(41)31(21-29)38-24-40)18-27-10-9-11-28(19-27)20-34(42)37-22-26-12-15-30(16-13-26)39(5)6/h9-17,19,21,24-25,33,36,41H,18,20,22-23H2,1-8H3,(H,37,42)(H,38,40)/t25-,33+/m1/s1.

What are the key properties of 2-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-formamido-4-hydroxyphenyl)ethyl]amino]propyl]phenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?

2-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-formamido-4-hydroxyphenyl)ethyl]amino]propyl]phenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide has a molecular weight of 618.90 g/mol, XLogP of 6.17, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-formamido-4-hydroxyphenyl)ethyl]amino]propyl]phenyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide is sourced from PubChem (CID 58907512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).