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

C28H33N3O4 — CID 18015256

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

tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate (PubChem CID 18015256) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
• PubChem CID: 18015256
• Molecular Formula: C28H33N3O4
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.25
• IUPAC Name: tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
• SMILES: Cc1cc(C)cc(C(C(=O)Nc2ccc3ccccc3c2)N(C)C(=O)CNC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C28H33N3O4/c1-18-13-19(2)15-22(14-18)25(31(6)24(32)17-29-27(34)35-28(3,4)5)26(33)30-23-12-11-20-9-7-8-10-21(20)16-23/h7-16,25H,17H2,1-6H3,(H,29,34)(H,30,33)
• InChIKey: JWIJMDQWFCUTES-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate (CID 18015256) is tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate is Cc1cc(C)cc(C(C(=O)Nc2ccc3ccccc3c2)N(C)C(=O)CNC(=O)OC(C)(C)C)c1.

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

The InChIKey is JWIJMDQWFCUTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-18-13-19(2)15-22(14-18)25(31(6)24(32)17-29-27(34)35-28(3,4)5)26(33)30-23-12-11-20-9-7-8-10-21(20)16-23/h7-16,25H,17H2,1-6H3,(H,29,34)(H,30,33).

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

tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate has a molecular weight of 475.59 g/mol, XLogP of 5.12, 6 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-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18015256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).