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

C31H37N3O4 — CID 18017821

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

tert-butyl N-[2-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18017821) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is tert-butyl N-[2-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 18017821
• Molecular Formula: C31H37N3O4
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.28
• IUPAC Name: tert-butyl N-[2-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
• SMILES: Cc1cc(C)cc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)CNC(=O)OC(C)(C)C)C2CCC2)c1
• InChI: InChI=1S/C31H37N3O4/c1-20-15-21(2)17-24(16-20)28(29(36)33-25-14-13-22-9-6-7-10-23(22)18-25)34(26-11-8-12-26)27(35)19-32-30(37)38-31(3,4)5/h6-7,9-10,13-18,26,28H,8,11-12,19H2,1-5H3,(H,32,37)(H,33,36)
• InChIKey: HSDRROFGUUVWNZ-UHFFFAOYSA-N
• XLogP: 6.04
• 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	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 18017821) is tert-butyl N-[2-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is Cc1cc(C)cc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)CNC(=O)OC(C)(C)C)C2CCC2)c1.

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

The InChIKey is HSDRROFGUUVWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-20-15-21(2)17-24(16-20)28(29(36)33-25-14-13-22-9-6-7-10-23(22)18-25)34(26-11-8-12-26)27(35)19-32-30(37)38-31(3,4)5/h6-7,9-10,13-18,26,28H,8,11-12,19H2,1-5H3,(H,32,37)(H,33,36).

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

tert-butyl N-[2-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 515.65 g/mol, XLogP of 6.04, 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-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18017821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).