tert-butyl N-[2-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate

C28H47N3O5 — CID 18020397

About tert-butyl N-[2-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18020397) has the molecular formula C28H47N3O5 and a molecular weight of 505.70 g/mol. Its IUPAC name is tert-butyl N-[2-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 18020397
• Molecular Formula: C28H47N3O5
• Molecular Weight: 505.70 g/mol
• Exact Mass: 505.35
• IUPAC Name: tert-butyl N-[2-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
• SMILES: CCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1cccc(C)c1O
• InChI: InChI=1S/C28H47N3O5/c1-7-9-11-12-14-19-31(23(32)20-30-27(35)36-28(4,5)6)24(26(34)29-18-13-10-8-2)22-17-15-16-21(3)25(22)33/h15-17,24,33H,7-14,18-20H2,1-6H3,(H,29,34)(H,30,35)
• InChIKey: DGQOHCDPZIGADX-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.70
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate (CID 18020397) is tert-butyl N-[2-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate is CCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1cccc(C)c1O.

What is the InChIKey of tert-butyl N-[2-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate?

The InChIKey is DGQOHCDPZIGADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O5/c1-7-9-11-12-14-19-31(23(32)20-30-27(35)36-28(4,5)6)24(26(34)29-18-13-10-8-2)22-17-15-16-21(3)25(22)33/h15-17,24,33H,7-14,18-20H2,1-6H3,(H,29,34)(H,30,35).

What are the key properties of tert-butyl N-[2-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 505.70 g/mol, XLogP of 5.37, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18020397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).