tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate

C30H37N3O4 — CID 18017521

About tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate (PubChem CID 18017521) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
• PubChem CID: 18017521
• Molecular Formula: C30H37N3O4
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.28
• IUPAC Name: tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
• SMILES: CCc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)CNC(=O)OC(C)(C)C)C(C)C)cc1
• InChI: InChI=1S/C30H37N3O4/c1-7-21-12-14-23(15-13-21)27(28(35)32-25-17-16-22-10-8-9-11-24(22)18-25)33(20(2)3)26(34)19-31-29(36)37-30(4,5)6/h8-18,20,27H,7,19H2,1-6H3,(H,31,36)(H,32,35)
• InChIKey: JRKVOIZGMTYHDW-UHFFFAOYSA-N
• XLogP: 5.84
• 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	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate (CID 18017521) is tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate is CCc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)CNC(=O)OC(C)(C)C)C(C)C)cc1.

What is the InChIKey of tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate?

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

What are the key properties of tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate has a molecular weight of 503.64 g/mol, XLogP of 5.84, 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-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18017521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).