tert-butyl-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid

C44H62Cl2N2O7Si — CID 66761366

About tert-butyl-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid

tert-butyl-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid (PubChem CID 66761366) has the molecular formula C44H62Cl2N2O7Si and a molecular weight of 829.98 g/mol. Its IUPAC name is tert-butyl-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid
• PubChem CID: 66761366
• Molecular Formula: C44H62Cl2N2O7Si
• Molecular Weight: 829.98 g/mol
• Exact Mass: 828.37
• IUPAC Name: tert-butyl-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid
• SMILES: COCCCc1cc(CN(C(=O)C(Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)CN(C(=O)O)C(C)(C)C)C2CC2)cc(O[Si](C)(C)C(C)(C)C)c1
• InChI: InChI=1S/C44H62Cl2N2O7Si/c1-30-22-38(45)40(39(46)23-30)54-21-20-53-36-17-13-31(14-18-36)25-34(29-48(42(50)51)43(2,3)4)41(49)47(35-15-16-35)28-33-24-32(12-11-19-52-8)26-37(27-33)55-56(9,10)44(5,6)7/h13-14,17-18,22-24,26-27,34-35H,11-12,15-16,19-21,25,28-29H2,1-10H3,(H,50,51)
• InChIKey: KYUXVSQVVCJSAU-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.98
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid?

The IUPAC name of tert-butyl-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid (CID 66761366) is tert-butyl-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid.

What is the SMILES notation for tert-butyl-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid?

The canonical SMILES for tert-butyl-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid is COCCCc1cc(CN(C(=O)C(Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)CN(C(=O)O)C(C)(C)C)C2CC2)cc(O[Si](C)(C)C(C)(C)C)c1.

What is the InChIKey of tert-butyl-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid?

The InChIKey is KYUXVSQVVCJSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62Cl2N2O7Si/c1-30-22-38(45)40(39(46)23-30)54-21-20-53-36-17-13-31(14-18-36)25-34(29-48(42(50)51)43(2,3)4)41(49)47(35-15-16-35)28-33-24-32(12-11-19-52-8)26-37(27-33)55-56(9,10)44(5,6)7/h13-14,17-18,22-24,26-27,34-35H,11-12,15-16,19-21,25,28-29H2,1-10H3,(H,50,51).

What are the key properties of tert-butyl-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid?

tert-butyl-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid has a molecular weight of 829.98 g/mol, XLogP of 10.85, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid is sourced from PubChem (CID 66761366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).