tert-butyl N-[5-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C32H46N4O6 — CID 18065824

About tert-butyl N-[5-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18065824) has the molecular formula C32H46N4O6 and a molecular weight of 582.74 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18065824
• Molecular Formula: C32H46N4O6
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.34
• IUPAC Name: tert-butyl N-[5-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1
• InChI: InChI=1S/C32H46N4O6/c1-6-7-8-9-13-22-36(30(39)26(20-21-27(33)37)35-31(40)42-32(2,3)4)28(23-14-11-10-12-15-23)29(38)34-24-16-18-25(41-5)19-17-24/h10-12,14-19,26,28H,6-9,13,20-22H2,1-5H3,(H2,33,37)(H,34,38)(H,35,40)
• InChIKey: RUBYPPFSVXZVQP-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	5.33
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-[5-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18065824) is tert-butyl N-[5-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate is CCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1.

What is the InChIKey of tert-butyl N-[5-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is RUBYPPFSVXZVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O6/c1-6-7-8-9-13-22-36(30(39)26(20-21-27(33)37)35-31(40)42-32(2,3)4)28(23-14-11-10-12-15-23)29(38)34-24-16-18-25(41-5)19-17-24/h10-12,14-19,26,28H,6-9,13,20-22H2,1-5H3,(H2,33,37)(H,34,38)(H,35,40).

What are the key properties of tert-butyl N-[5-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 582.74 g/mol, XLogP of 5.33, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18065824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).