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

C31H37N3O4 — CID 18018106

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

tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate (PubChem CID 18018106) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
• PubChem CID: 18018106
• Molecular Formula: C31H37N3O4
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.28
• IUPAC Name: tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
• SMILES: Cc1cc(C)cc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2C)c1
• InChI: InChI=1S/C31H37N3O4/c1-19-13-20(2)15-24(14-19)28(29(36)33-25-12-11-22-9-7-8-10-23(22)17-25)34(26-16-21(26)3)27(35)18-32-30(37)38-31(4,5)6/h7-15,17,21,26,28H,16,18H2,1-6H3,(H,32,37)(H,33,36)
• InChIKey: JESAOLUCPBQHFT-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.65
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-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate (CID 18018106) is tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate is Cc1cc(C)cc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2C)c1.

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

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

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

tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate has a molecular weight of 515.65 g/mol, XLogP of 5.90, 7 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]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18018106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).