tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C32H45N3O4 — CID 18040683

About tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18040683) has the molecular formula C32H45N3O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18040683
• Molecular Formula: C32H45N3O4
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.34
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: Cc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C2CCC2)cc1C
• InChI: InChI=1S/C32H45N3O4/c1-19(2)26(34-31(38)39-32(7,8)9)30(37)35(25-14-11-15-25)28(24-17-16-20(3)23(6)18-24)29(36)33-27-21(4)12-10-13-22(27)5/h10,12-13,16-19,25-26,28H,11,14-15H2,1-9H3,(H,33,36)(H,34,38)
• InChIKey: KNNLVLMVCYZUTJ-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18040683) is tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C2CCC2)cc1C.

What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KNNLVLMVCYZUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O4/c1-19(2)26(34-31(38)39-32(7,8)9)30(37)35(25-14-11-15-25)28(24-17-16-20(3)23(6)18-24)29(36)33-27-21(4)12-10-13-22(27)5/h10,12-13,16-19,25-26,28H,11,14-15H2,1-9H3,(H,33,36)(H,34,38).

What are the key properties of tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 535.73 g/mol, XLogP of 6.53, 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-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18040683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).