tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C26H43N3O4S — CID 18059290

About tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18059290) has the molecular formula C26H43N3O4S and a molecular weight of 493.71 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18059290
• Molecular Formula: C26H43N3O4S
• Molecular Weight: 493.71 g/mol
• Exact Mass: 493.30
• IUPAC Name: tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CCCCNC(=O)C(c1ccccc1C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)(C)CC
• InChI: InChI=1S/C26H43N3O4S/c1-9-11-16-27-22(30)21(19-15-13-12-14-18(19)3)29(26(7,8)10-2)23(31)20(17-34)28-24(32)33-25(4,5)6/h12-15,20-21,34H,9-11,16-17H2,1-8H3,(H,27,30)(H,28,32)
• InChIKey: HFNMTNYQRFZBME-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.71
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18059290) is tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCCCNC(=O)C(c1ccccc1C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)(C)CC.

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

The InChIKey is HFNMTNYQRFZBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O4S/c1-9-11-16-27-22(30)21(19-15-13-12-14-18(19)3)29(26(7,8)10-2)23(31)20(17-34)28-24(32)33-25(4,5)6/h12-15,20-21,34H,9-11,16-17H2,1-8H3,(H,27,30)(H,28,32).

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

tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 493.71 g/mol, XLogP of 4.79, 11 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-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18059290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).