tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C30H41ClN6O5S — CID 172597745

About tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 172597745) has the molecular formula C30H41ClN6O5S and a molecular weight of 633.21 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• PubChem CID: 172597745
• Molecular Formula: C30H41ClN6O5S
• Molecular Weight: 633.21 g/mol
• Exact Mass: 632.25
• IUPAC Name: tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• SMILES: CC(=O)NCCOCCOCCNC(=O)OC(C)(C)C.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2
• InChI: InChI=1S/C17H15ClN4S.C13H26N2O5/c1-9-10(2)23-17-15(9)16(12-4-6-13(18)7-5-12)19-8-14-21-20-11(3)22(14)17;1-11(16)14-5-7-18-9-10-19-8-6-15-12(17)20-13(2,3)4/h4-7H,8H2,1-3H3;5-10H2,1-4H3,(H,14,16)(H,15,17)
• InChIKey: HKFUYFRQMRGJEM-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 128.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.21
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The IUPAC name of tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 172597745) is tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

What is the SMILES notation for tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The canonical SMILES for tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is CC(=O)NCCOCCOCCNC(=O)OC(C)(C)C.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2.

What is the InChIKey of tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The InChIKey is HKFUYFRQMRGJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4S.C13H26N2O5/c1-9-10(2)23-17-15(9)16(12-4-6-13(18)7-5-12)19-8-14-21-20-11(3)22(14)17;1-11(16)14-5-7-18-9-10-19-8-6-15-12(17)20-13(2,3)4/h4-7H,8H2,1-3H3;5-10H2,1-4H3,(H,14,16)(H,15,17).

What are the key properties of tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 633.21 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 172597745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).