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

C29H39N3O4S — CID 18057888

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

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18057888) has the molecular formula C29H39N3O4S and a molecular weight of 525.72 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18057888
• Molecular Formula: C29H39N3O4S
• Molecular Weight: 525.72 g/mol
• Exact Mass: 525.27
• IUPAC Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)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)C2CC2C)c1
• InChI: InChI=1S/C29H39N3O4S/c1-17-10-8-13-21(14-17)25(26(33)31-24-18(2)11-9-12-19(24)3)32(23-15-20(23)4)27(34)22(16-37)30-28(35)36-29(5,6)7/h8-14,20,22-23,25,37H,15-16H2,1-7H3,(H,30,35)(H,31,33)
• InChIKey: UBIFTRMNWMWGCQ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.72
LogP ≤ 5	5.35
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-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18057888) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)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)C2CC2C)c1.

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

The InChIKey is UBIFTRMNWMWGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4S/c1-17-10-8-13-21(14-17)25(26(33)31-24-18(2)11-9-12-19(24)3)32(23-15-20(23)4)27(34)22(16-37)30-28(35)36-29(5,6)7/h8-14,20,22-23,25,37H,15-16H2,1-7H3,(H,30,35)(H,31,33).

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

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 525.72 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18057888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).