tert-butyl N-[2-[2-[2-[[6-[2-ethenyl-N-[(2-methylphenyl)methyl]anilino]-6-oxohexanoyl]amino]ethoxy]ethoxy]ethyl]carbamate

C33H47N3O6 — CID 170202758

About tert-butyl N-[2-[2-[2-[[6-[2-ethenyl-N-[(2-methylphenyl)methyl]anilino]-6-oxohexanoyl]amino]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[[6-[2-ethenyl-N-[(2-methylphenyl)methyl]anilino]-6-oxohexanoyl]amino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 170202758) has the molecular formula C33H47N3O6 and a molecular weight of 581.75 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[6-[2-ethenyl-N-[(2-methylphenyl)methyl]anilino]-6-oxohexanoyl]amino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[[6-[2-ethenyl-N-[(2-methylphenyl)methyl]anilino]-6-oxohexanoyl]amino]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 170202758
• Molecular Formula: C33H47N3O6
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.35
• IUPAC Name: tert-butyl N-[2-[2-[2-[[6-[2-ethenyl-N-[(2-methylphenyl)methyl]anilino]-6-oxohexanoyl]amino]ethoxy]ethoxy]ethyl]carbamate
• SMILES: C=Cc1ccccc1N(Cc1ccccc1C)C(=O)CCCCC(=O)NCCOCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H47N3O6/c1-6-27-14-9-10-16-29(27)36(25-28-15-8-7-13-26(28)2)31(38)18-12-11-17-30(37)34-19-21-40-23-24-41-22-20-35-32(39)42-33(3,4)5/h6-10,13-16H,1,11-12,17-25H2,2-5H3,(H,34,37)(H,35,39)
• InChIKey: ZXAZYSFPFNATHG-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[6-[2-ethenyl-N-[(2-methylphenyl)methyl]anilino]-6-oxohexanoyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[[6-[2-ethenyl-N-[(2-methylphenyl)methyl]anilino]-6-oxohexanoyl]amino]ethoxy]ethoxy]ethyl]carbamate (CID 170202758) is tert-butyl N-[2-[2-[2-[[6-[2-ethenyl-N-[(2-methylphenyl)methyl]anilino]-6-oxohexanoyl]amino]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[[6-[2-ethenyl-N-[(2-methylphenyl)methyl]anilino]-6-oxohexanoyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[[6-[2-ethenyl-N-[(2-methylphenyl)methyl]anilino]-6-oxohexanoyl]amino]ethoxy]ethoxy]ethyl]carbamate is C=Cc1ccccc1N(Cc1ccccc1C)C(=O)CCCCC(=O)NCCOCCOCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[2-[2-[[6-[2-ethenyl-N-[(2-methylphenyl)methyl]anilino]-6-oxohexanoyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is ZXAZYSFPFNATHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O6/c1-6-27-14-9-10-16-29(27)36(25-28-15-8-7-13-26(28)2)31(38)18-12-11-17-30(37)34-19-21-40-23-24-41-22-20-35-32(39)42-33(3,4)5/h6-10,13-16H,1,11-12,17-25H2,2-5H3,(H,34,37)(H,35,39).

What are the key properties of tert-butyl N-[2-[2-[2-[[6-[2-ethenyl-N-[(2-methylphenyl)methyl]anilino]-6-oxohexanoyl]amino]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[[6-[2-ethenyl-N-[(2-methylphenyl)methyl]anilino]-6-oxohexanoyl]amino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 581.75 g/mol, XLogP of 5.41, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[[6-[2-ethenyl-N-[(2-methylphenyl)methyl]anilino]-6-oxohexanoyl]amino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 170202758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).