tert-butyl N-[4-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C31H44N4O6 — CID 18054424

About tert-butyl N-[4-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18054424) has the molecular formula C31H44N4O6 and a molecular weight of 568.72 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18054424
• Molecular Formula: C31H44N4O6
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.33
• IUPAC Name: tert-butyl N-[4-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1
• InChI: InChI=1S/C31H44N4O6/c1-6-7-8-9-13-20-35(29(38)25(21-26(32)36)34-30(39)41-31(2,3)4)27(22-14-11-10-12-15-22)28(37)33-23-16-18-24(40-5)19-17-23/h10-12,14-19,25,27H,6-9,13,20-21H2,1-5H3,(H2,32,36)(H,33,37)(H,34,39)
• InChIKey: MBYHSXPZPOMNQU-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
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-[4-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18054424) is tert-butyl N-[4-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CCCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1.

What is the InChIKey of tert-butyl N-[4-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is MBYHSXPZPOMNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O6/c1-6-7-8-9-13-20-35(29(38)25(21-26(32)36)34-30(39)41-31(2,3)4)27(22-14-11-10-12-15-22)28(37)33-23-16-18-24(40-5)19-17-23/h10-12,14-19,25,27H,6-9,13,20-21H2,1-5H3,(H2,32,36)(H,33,37)(H,34,39).

What are the key properties of tert-butyl N-[4-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 568.72 g/mol, XLogP of 4.94, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18054424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).