tert-butyl N-[1-oxo-3-phenyl-1-[3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propylamino]propan-2-yl]carbamate

C44H51N3O5S — CID 20684832

About tert-butyl N-[1-oxo-3-phenyl-1-[3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propylamino]propan-2-yl]carbamate

tert-butyl N-[1-oxo-3-phenyl-1-[3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propylamino]propan-2-yl]carbamate (PubChem CID 20684832) has the molecular formula C44H51N3O5S and a molecular weight of 733.98 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-3-phenyl-1-[3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propylamino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-oxo-3-phenyl-1-[3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propylamino]propan-2-yl]carbamate
• PubChem CID: 20684832
• Molecular Formula: C44H51N3O5S
• Molecular Weight: 733.98 g/mol
• Exact Mass: 733.35
• IUPAC Name: tert-butyl N-[1-oxo-3-phenyl-1-[3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propylamino]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NCCCOc1ccc(-c2sc3ccccc3c2Cc2ccc(OCCN3CCCC3)cc2)cc1
• InChI: InChI=1S/C44H51N3O5S/c1-44(2,3)52-43(49)46-39(31-32-12-5-4-6-13-32)42(48)45-24-11-28-50-36-22-18-34(19-23-36)41-38(37-14-7-8-15-40(37)53-41)30-33-16-20-35(21-17-33)51-29-27-47-25-9-10-26-47/h4-8,12-23,39H,9-11,24-31H2,1-3H3,(H,45,48)(H,46,49)
• InChIKey: VICZAJRHYVLAOP-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.98
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-3-phenyl-1-[3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propylamino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-oxo-3-phenyl-1-[3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propylamino]propan-2-yl]carbamate (CID 20684832) is tert-butyl N-[1-oxo-3-phenyl-1-[3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propylamino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-oxo-3-phenyl-1-[3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propylamino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-oxo-3-phenyl-1-[3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propylamino]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NCCCOc1ccc(-c2sc3ccccc3c2Cc2ccc(OCCN3CCCC3)cc2)cc1.

What is the InChIKey of tert-butyl N-[1-oxo-3-phenyl-1-[3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propylamino]propan-2-yl]carbamate?

The InChIKey is VICZAJRHYVLAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N3O5S/c1-44(2,3)52-43(49)46-39(31-32-12-5-4-6-13-32)42(48)45-24-11-28-50-36-22-18-34(19-23-36)41-38(37-14-7-8-15-40(37)53-41)30-33-16-20-35(21-17-33)51-29-27-47-25-9-10-26-47/h4-8,12-23,39H,9-11,24-31H2,1-3H3,(H,45,48)(H,46,49).

What are the key properties of tert-butyl N-[1-oxo-3-phenyl-1-[3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propylamino]propan-2-yl]carbamate?

tert-butyl N-[1-oxo-3-phenyl-1-[3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propylamino]propan-2-yl]carbamate has a molecular weight of 733.98 g/mol, XLogP of 8.65, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-oxo-3-phenyl-1-[3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propylamino]propan-2-yl]carbamate is sourced from PubChem (CID 20684832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).