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

C31H37N3O4 — CID 18018091

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

tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate (PubChem CID 18018091) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
• PubChem CID: 18018091
• Molecular Formula: C31H37N3O4
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.28
• IUPAC Name: tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
• SMILES: CCc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2C)cc1
• InChI: InChI=1S/C31H37N3O4/c1-6-21-11-13-23(14-12-21)28(29(36)33-25-16-15-22-9-7-8-10-24(22)18-25)34(26-17-20(26)2)27(35)19-32-30(37)38-31(3,4)5/h7-16,18,20,26,28H,6,17,19H2,1-5H3,(H,32,37)(H,33,36)
• InChIKey: PWBHWKPKLCYURL-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.65
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]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate (CID 18018091) is tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate is CCc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2C)cc1.

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

The InChIKey is PWBHWKPKLCYURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-6-21-11-13-23(14-12-21)28(29(36)33-25-16-15-22-9-7-8-10-24(22)18-25)34(26-17-20(26)2)27(35)19-32-30(37)38-31(3,4)5/h7-16,18,20,26,28H,6,17,19H2,1-5H3,(H,32,37)(H,33,36).

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

tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate has a molecular weight of 515.65 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]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18018091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).