tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C29H41N3O4S — CID 18058173

About tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18058173) has the molecular formula C29H41N3O4S and a molecular weight of 527.73 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18058173
• Molecular Formula: C29H41N3O4S
• Molecular Weight: 527.73 g/mol
• Exact Mass: 527.28
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)(C)C)c1
• InChI: InChI=1S/C29H41N3O4S/c1-18-12-10-15-21(16-18)24(25(33)31-23-19(2)13-11-14-20(23)3)32(28(4,5)6)26(34)22(17-37)30-27(35)36-29(7,8)9/h10-16,22,24,37H,17H2,1-9H3,(H,30,35)(H,31,33)
• InChIKey: BCAWZMTWYKDLNY-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.73
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18058173) is tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is Cc1cccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is BCAWZMTWYKDLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4S/c1-18-12-10-15-21(16-18)24(25(33)31-23-19(2)13-11-14-20(23)3)32(28(4,5)6)26(34)22(17-37)30-27(35)36-29(7,8)9/h10-16,22,24,37H,17H2,1-9H3,(H,30,35)(H,31,33).

What are the key properties of tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 527.73 g/mol, XLogP of 5.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18058173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).