tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C31H45N3O4S — CID 18029820

About tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18029820) has the molecular formula C31H45N3O4S and a molecular weight of 555.79 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18029820
• Molecular Formula: C31H45N3O4S
• Molecular Weight: 555.79 g/mol
• Exact Mass: 555.31
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)Nc1ccccc1C)c1ccc(C)cc1C)C(C)(C)C
• InChI: InChI=1S/C31H45N3O4S/c1-20-15-16-23(22(3)19-20)26(27(35)32-24-14-12-11-13-21(24)2)34(30(4,5)6)28(36)25(17-18-39-10)33-29(37)38-31(7,8)9/h11-16,19,25-26H,17-18H2,1-10H3,(H,32,35)(H,33,37)
• InChIKey: NQEHFFGCKBGKKP-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.79
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18029820) is tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)Nc1ccccc1C)c1ccc(C)cc1C)C(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NQEHFFGCKBGKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O4S/c1-20-15-16-23(22(3)19-20)26(27(35)32-24-14-12-11-13-21(24)2)34(30(4,5)6)28(36)25(17-18-39-10)33-29(37)38-31(7,8)9/h11-16,19,25-26H,17-18H2,1-10H3,(H,32,35)(H,33,37).

What are the key properties of tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 555.79 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18029820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).