tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate

C32H41N3O4 — CID 18019321

About tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate (PubChem CID 18019321) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
• PubChem CID: 18019321
• Molecular Formula: C32H41N3O4
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.31
• IUPAC Name: tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
• SMILES: CCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1c(C)cccc1C
• InChI: InChI=1S/C32H41N3O4/c1-7-8-11-19-35(27(36)21-33-31(38)39-32(4,5)6)29(28-22(2)13-12-14-23(28)3)30(37)34-26-18-17-24-15-9-10-16-25(24)20-26/h9-10,12-18,20,29H,7-8,11,19,21H2,1-6H3,(H,33,38)(H,34,37)
• InChIKey: GEVGTDXGANWNFJ-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate (CID 18019321) is tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate is CCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1c(C)cccc1C.

What is the InChIKey of tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate?

The InChIKey is GEVGTDXGANWNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4/c1-7-8-11-19-35(27(36)21-33-31(38)39-32(4,5)6)29(28-22(2)13-12-14-23(28)3)30(37)34-26-18-17-24-15-9-10-16-25(24)20-26/h9-10,12-18,20,29H,7-8,11,19,21H2,1-6H3,(H,33,38)(H,34,37).

What are the key properties of tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate has a molecular weight of 531.70 g/mol, XLogP of 6.68, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).