tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-(6-oxohexoxy)phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate

C37H47N3O8 — CID 18791391

About tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-(6-oxohexoxy)phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate

tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-(6-oxohexoxy)phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate (PubChem CID 18791391) has the molecular formula C37H47N3O8 and a molecular weight of 661.80 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-(6-oxohexoxy)phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-(6-oxohexoxy)phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
• PubChem CID: 18791391
• Molecular Formula: C37H47N3O8
• Molecular Weight: 661.80 g/mol
• Exact Mass: 661.34
• IUPAC Name: tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-(6-oxohexoxy)phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
• SMILES: COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC=O)ccc1NC(=O)c1ccccc1OCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C37H47N3O8/c1-26-16-19-30(33(24-26)47-22-12-8-7-11-21-41)40(5)35(43)27-17-18-29(32(25-27)45-6)39-34(42)28-14-9-10-15-31(28)46-23-13-20-38-36(44)48-37(2,3)4/h9-10,14-19,21,24-25H,7-8,11-13,20,22-23H2,1-6H3,(H,38,44)(H,39,42)
• InChIKey: ZDZNAEXUCKHKLL-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.80
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-(6-oxohexoxy)phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-(6-oxohexoxy)phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate (CID 18791391) is tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-(6-oxohexoxy)phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-(6-oxohexoxy)phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-(6-oxohexoxy)phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC=O)ccc1NC(=O)c1ccccc1OCCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-(6-oxohexoxy)phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate?

The InChIKey is ZDZNAEXUCKHKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O8/c1-26-16-19-30(33(24-26)47-22-12-8-7-11-21-41)40(5)35(43)27-17-18-29(32(25-27)45-6)39-34(42)28-14-9-10-15-31(28)46-23-13-20-38-36(44)48-37(2,3)4/h9-10,14-19,21,24-25H,7-8,11-13,20,22-23H2,1-6H3,(H,38,44)(H,39,42).

What are the key properties of tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-(6-oxohexoxy)phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate?

tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-(6-oxohexoxy)phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate has a molecular weight of 661.80 g/mol, XLogP of 6.96, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-(6-oxohexoxy)phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate is sourced from PubChem (CID 18791391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).