tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C27H43N3O4S — CID 18028150

About tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18028150) has the molecular formula C27H43N3O4S and a molecular weight of 505.73 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18028150
• Molecular Formula: C27H43N3O4S
• Molecular Weight: 505.73 g/mol
• Exact Mass: 505.30
• IUPAC Name: tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCNC(=O)C(c1c(C)cccc1C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C27H43N3O4S/c1-8-9-16-28-24(31)23(22-18(2)11-10-12-19(22)3)30(20-13-14-20)25(32)21(15-17-35-7)29-26(33)34-27(4,5)6/h10-12,20-21,23H,8-9,13-17H2,1-7H3,(H,28,31)(H,29,33)
• InChIKey: JIYHEWIQWNYNMV-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.73
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18028150) is tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCCNC(=O)C(c1c(C)cccc1C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C1CC1.

What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JIYHEWIQWNYNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O4S/c1-8-9-16-28-24(31)23(22-18(2)11-10-12-19(22)3)30(20-13-14-20)25(32)21(15-17-35-7)29-26(33)34-27(4,5)6/h10-12,20-21,23H,8-9,13-17H2,1-7H3,(H,28,31)(H,29,33).

What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 505.73 g/mol, XLogP of 4.90, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18028150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).