tert-butyl N-[2-[butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate

C31H39N3O4 — CID 18018676

About tert-butyl N-[2-[butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18018676) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is tert-butyl N-[2-[butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 18018676
• Molecular Formula: C31H39N3O4
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.29
• IUPAC Name: tert-butyl N-[2-[butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
• SMILES: CCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cc(C)cc(C)c1
• InChI: InChI=1S/C31H39N3O4/c1-7-8-15-34(27(35)20-32-30(37)38-31(4,5)6)28(25-17-21(2)16-22(3)18-25)29(36)33-26-14-13-23-11-9-10-12-24(23)19-26/h9-14,16-19,28H,7-8,15,20H2,1-6H3,(H,32,37)(H,33,36)
• InChIKey: WNIJGSBSAITNOI-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 18018676) is tert-butyl N-[2-[butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is CCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cc(C)cc(C)c1.

What is the InChIKey of tert-butyl N-[2-[butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The InChIKey is WNIJGSBSAITNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-7-8-15-34(27(35)20-32-30(37)38-31(4,5)6)28(25-17-21(2)16-22(3)18-25)29(36)33-26-14-13-23-11-9-10-12-24(23)19-26/h9-14,16-19,28H,7-8,15,20H2,1-6H3,(H,32,37)(H,33,36).

What are the key properties of tert-butyl N-[2-[butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 517.67 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18018676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).