tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C31H43N3O4 — CID 18215235

About tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18215235) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18215235
• Molecular Formula: C31H43N3O4
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.33
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: Cc1ccc(C(C(=O)NC(C)C)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C2CCC2)c(C)c1
• InChI: InChI=1S/C31H43N3O4/c1-20(2)32-28(35)27(25-17-16-21(3)18-22(25)4)34(24-14-11-15-24)29(36)26(19-23-12-9-8-10-13-23)33-30(37)38-31(5,6)7/h8-10,12-13,16-18,20,24,26-27H,11,14-15,19H2,1-7H3,(H,32,35)(H,33,37)
• InChIKey: FHRRAEGGVDMXQJ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18215235) is tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1ccc(C(C(=O)NC(C)C)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C2CCC2)c(C)c1.

What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is FHRRAEGGVDMXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O4/c1-20(2)32-28(35)27(25-17-16-21(3)18-22(25)4)34(24-14-11-15-24)29(36)26(19-23-12-9-8-10-13-23)33-30(37)38-31(5,6)7/h8-10,12-13,16-18,20,24,26-27H,11,14-15,19H2,1-7H3,(H,32,35)(H,33,37).

What are the key properties of tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 521.70 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18215235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).