tert-butyl N-[1-[2-methylbutan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C25H41N3O4S — CID 18059288

About tert-butyl N-[1-[2-methylbutan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[2-methylbutan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18059288) has the molecular formula C25H41N3O4S and a molecular weight of 479.69 g/mol. Its IUPAC name is tert-butyl N-[1-[2-methylbutan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-methylbutan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18059288
• Molecular Formula: C25H41N3O4S
• Molecular Weight: 479.69 g/mol
• Exact Mass: 479.28
• IUPAC Name: tert-butyl N-[1-[2-methylbutan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CCC(C)(C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccccc1C
• InChI: InChI=1S/C25H41N3O4S/c1-10-25(8,9)28(22(30)19(15-33)27-23(31)32-24(5,6)7)20(21(29)26-16(2)3)18-14-12-11-13-17(18)4/h11-14,16,19-20,33H,10,15H2,1-9H3,(H,26,29)(H,27,31)
• InChIKey: LRHSRHJKWHIFOF-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.69
LogP ≤ 5	4.40
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-methylbutan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-methylbutan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18059288) is tert-butyl N-[1-[2-methylbutan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[2-methylbutan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCC(C)(C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccccc1C.

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

The InChIKey is LRHSRHJKWHIFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O4S/c1-10-25(8,9)28(22(30)19(15-33)27-23(31)32-24(5,6)7)20(21(29)26-16(2)3)18-14-12-11-13-17(18)4/h11-14,16,19-20,33H,10,15H2,1-9H3,(H,26,29)(H,27,31).

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

tert-butyl N-[1-[2-methylbutan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 479.69 g/mol, XLogP of 4.40, 9 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-methylbutan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18059288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).