tert-butyl N-[2-[[3-[5-carbamoyl-4-[1-(2-chlorophenyl)ethylphosphanyl]thiophen-2-yl]benzimidazol-5-yl]methylamino]ethyl]carbamate

C28H33ClN5O3PS — CID 143424795

About tert-butyl N-[2-[[3-[5-carbamoyl-4-[1-(2-chlorophenyl)ethylphosphanyl]thiophen-2-yl]benzimidazol-5-yl]methylamino]ethyl]carbamate

tert-butyl N-[2-[[3-[5-carbamoyl-4-[1-(2-chlorophenyl)ethylphosphanyl]thiophen-2-yl]benzimidazol-5-yl]methylamino]ethyl]carbamate (PubChem CID 143424795) has the molecular formula C28H33ClN5O3PS and a molecular weight of 586.10 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[5-carbamoyl-4-[1-(2-chlorophenyl)ethylphosphanyl]thiophen-2-yl]benzimidazol-5-yl]methylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-[5-carbamoyl-4-[1-(2-chlorophenyl)ethylphosphanyl]thiophen-2-yl]benzimidazol-5-yl]methylamino]ethyl]carbamate
• PubChem CID: 143424795
• Molecular Formula: C28H33ClN5O3PS
• Molecular Weight: 586.10 g/mol
• Exact Mass: 585.17
• IUPAC Name: tert-butyl N-[2-[[3-[5-carbamoyl-4-[1-(2-chlorophenyl)ethylphosphanyl]thiophen-2-yl]benzimidazol-5-yl]methylamino]ethyl]carbamate
• SMILES: CC(Pc1cc(-n2cnc3ccc(CNCCNC(=O)OC(C)(C)C)cc32)sc1C(N)=O)c1ccccc1Cl
• InChI: InChI=1S/C28H33ClN5O3PS/c1-17(19-7-5-6-8-20(19)29)38-23-14-24(39-25(23)26(30)35)34-16-33-21-10-9-18(13-22(21)34)15-31-11-12-32-27(36)37-28(2,3)4/h5-10,13-14,16-17,31,38H,11-12,15H2,1-4H3,(H2,30,35)(H,32,36)
• InChIKey: GTXMCVYKKHQYSB-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 111.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.10
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[5-carbamoyl-4-[1-(2-chlorophenyl)ethylphosphanyl]thiophen-2-yl]benzimidazol-5-yl]methylamino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[3-[5-carbamoyl-4-[1-(2-chlorophenyl)ethylphosphanyl]thiophen-2-yl]benzimidazol-5-yl]methylamino]ethyl]carbamate (CID 143424795) is tert-butyl N-[2-[[3-[5-carbamoyl-4-[1-(2-chlorophenyl)ethylphosphanyl]thiophen-2-yl]benzimidazol-5-yl]methylamino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[3-[5-carbamoyl-4-[1-(2-chlorophenyl)ethylphosphanyl]thiophen-2-yl]benzimidazol-5-yl]methylamino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[3-[5-carbamoyl-4-[1-(2-chlorophenyl)ethylphosphanyl]thiophen-2-yl]benzimidazol-5-yl]methylamino]ethyl]carbamate is CC(Pc1cc(-n2cnc3ccc(CNCCNC(=O)OC(C)(C)C)cc32)sc1C(N)=O)c1ccccc1Cl.

What is the InChIKey of tert-butyl N-[2-[[3-[5-carbamoyl-4-[1-(2-chlorophenyl)ethylphosphanyl]thiophen-2-yl]benzimidazol-5-yl]methylamino]ethyl]carbamate?

The InChIKey is GTXMCVYKKHQYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN5O3PS/c1-17(19-7-5-6-8-20(19)29)38-23-14-24(39-25(23)26(30)35)34-16-33-21-10-9-18(13-22(21)34)15-31-11-12-32-27(36)37-28(2,3)4/h5-10,13-14,16-17,31,38H,11-12,15H2,1-4H3,(H2,30,35)(H,32,36).

What are the key properties of tert-butyl N-[2-[[3-[5-carbamoyl-4-[1-(2-chlorophenyl)ethylphosphanyl]thiophen-2-yl]benzimidazol-5-yl]methylamino]ethyl]carbamate?

tert-butyl N-[2-[[3-[5-carbamoyl-4-[1-(2-chlorophenyl)ethylphosphanyl]thiophen-2-yl]benzimidazol-5-yl]methylamino]ethyl]carbamate has a molecular weight of 586.10 g/mol, XLogP of 5.52, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-[5-carbamoyl-4-[1-(2-chlorophenyl)ethylphosphanyl]thiophen-2-yl]benzimidazol-5-yl]methylamino]ethyl]carbamate is sourced from PubChem (CID 143424795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).