tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C33H49N3O4 — CID 18048074

About tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18048074) has the molecular formula C33H49N3O4 and a molecular weight of 551.77 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18048074
• Molecular Formula: C33H49N3O4
• Molecular Weight: 551.77 g/mol
• Exact Mass: 551.37
• IUPAC Name: tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)(C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1C
• InChI: InChI=1S/C33H49N3O4/c1-11-33(9,10)36(30(38)27(20-22(2)3)35-31(39)40-32(6,7)8)28(26-19-15-16-23(4)24(26)5)29(37)34-21-25-17-13-12-14-18-25/h12-19,22,27-28H,11,20-21H2,1-10H3,(H,34,37)(H,35,39)
• InChIKey: WMRKQGPTWKIAGE-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.77
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18048074) is tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCC(C)(C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1C.

What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is WMRKQGPTWKIAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O4/c1-11-33(9,10)36(30(38)27(20-22(2)3)35-31(39)40-32(6,7)8)28(26-19-15-16-23(4)24(26)5)29(37)34-21-25-17-13-12-14-18-25/h12-19,22,27-28H,11,20-21H2,1-10H3,(H,34,37)(H,35,39).

What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 551.77 g/mol, XLogP of 6.62, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18048074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).