tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C26H43N3O5 — CID 18036623

About tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18036623) has the molecular formula C26H43N3O5 and a molecular weight of 477.65 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18036623
• Molecular Formula: C26H43N3O5
• Molecular Weight: 477.65 g/mol
• Exact Mass: 477.32
• IUPAC Name: tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CCC(C)(C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cc(C)cc(C)c1
• InChI: InChI=1S/C26H43N3O5/c1-11-26(9,10)29(23(32)20(15-30)28-24(33)34-25(6,7)8)21(22(31)27-16(2)3)19-13-17(4)12-18(5)14-19/h12-14,16,20-21,30H,11,15H2,1-10H3,(H,27,31)(H,28,33)
• InChIKey: FMDAXCTVHVQAMZ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.65
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18036623) is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCC(C)(C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cc(C)cc(C)c1.

What is the InChIKey of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is FMDAXCTVHVQAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O5/c1-11-26(9,10)29(23(32)20(15-30)28-24(33)34-25(6,7)8)21(22(31)27-16(2)3)19-13-17(4)12-18(5)14-19/h12-14,16,20-21,30H,11,15H2,1-10H3,(H,27,31)(H,28,33).

What are the key properties of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 477.65 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18036623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).