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

C30H37N3O4 — CID 18017341

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

tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate (PubChem CID 18017341) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
• PubChem CID: 18017341
• Molecular Formula: C30H37N3O4
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.28
• IUPAC Name: tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
• SMILES: CCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cc(C)ccc1C
• InChI: InChI=1S/C30H37N3O4/c1-7-16-33(26(34)19-31-29(36)37-30(4,5)6)27(25-17-20(2)12-13-21(25)3)28(35)32-24-15-14-22-10-8-9-11-23(22)18-24/h8-15,17-18,27H,7,16,19H2,1-6H3,(H,31,36)(H,32,35)
• InChIKey: VLFFHNHQCIGCJQ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate (CID 18017341) is tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate is CCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cc(C)ccc1C.

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

The InChIKey is VLFFHNHQCIGCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-7-16-33(26(34)19-31-29(36)37-30(4,5)6)27(25-17-20(2)12-13-21(25)3)28(35)32-24-15-14-22-10-8-9-11-23(22)18-24/h8-15,17-18,27H,7,16,19H2,1-6H3,(H,31,36)(H,32,35).

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

tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate has a molecular weight of 503.64 g/mol, XLogP of 5.90, 8 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-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18017341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).