tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C28H47N3O4 — CID 18024158

About tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18024158) has the molecular formula C28H47N3O4 and a molecular weight of 489.70 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18024158
• Molecular Formula: C28H47N3O4
• Molecular Weight: 489.70 g/mol
• Exact Mass: 489.36
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)NC(C)C)c1c(C)cccc1C)C(C)(C)C
• InChI: InChI=1S/C28H47N3O4/c1-13-18(4)22(30-26(34)35-28(10,11)12)25(33)31(27(7,8)9)23(24(32)29-17(2)3)21-19(5)15-14-16-20(21)6/h14-18,22-23H,13H2,1-12H3,(H,29,32)(H,30,34)
• InChIKey: BYLSLSDCKVOUPU-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.70
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18024158) is tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)NC(C)C)c1c(C)cccc1C)C(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is BYLSLSDCKVOUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O4/c1-13-18(4)22(30-26(34)35-28(10,11)12)25(33)31(27(7,8)9)23(24(32)29-17(2)3)21-19(5)15-14-16-20(21)6/h14-18,22-23H,13H2,1-12H3,(H,29,32)(H,30,34).

What are the key properties of tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 489.70 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18024158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).