tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C32H43N3O4S — CID 18030318

About tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18030318) has the molecular formula C32H43N3O4S and a molecular weight of 565.78 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18030318
• Molecular Formula: C32H43N3O4S
• Molecular Weight: 565.78 g/mol
• Exact Mass: 565.30
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)Nc1c(C)cccc1C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)CC
• InChI: InChI=1S/C32H43N3O4S/c1-10-23(5)35(30(37)26(19-20-40-9)33-31(38)39-32(6,7)8)28(25-18-13-12-17-24(25)11-2)29(36)34-27-21(3)15-14-16-22(27)4/h2,12-18,23,26,28H,10,19-20H2,1,3-9H3,(H,33,38)(H,34,36)
• InChIKey: CKDOOPUNWQWFEQ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.78
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18030318) is tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)Nc1c(C)cccc1C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)CC.

What is the InChIKey of tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CKDOOPUNWQWFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O4S/c1-10-23(5)35(30(37)26(19-20-40-9)33-31(38)39-32(6,7)8)28(25-18-13-12-17-24(25)11-2)29(36)34-27-21(3)15-14-16-22(27)4/h2,12-18,23,26,28H,10,19-20H2,1,3-9H3,(H,33,38)(H,34,36).

What are the key properties of tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 565.78 g/mol, XLogP of 6.24, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18030318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).