tert-butyl N-[1-[methyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C25H41N3O4S — CID 18026516

About tert-butyl N-[1-[methyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[methyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18026516) has the molecular formula C25H41N3O4S and a molecular weight of 479.69 g/mol. Its IUPAC name is tert-butyl N-[1-[methyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[methyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18026516
• Molecular Formula: C25H41N3O4S
• Molecular Weight: 479.69 g/mol
• Exact Mass: 479.28
• IUPAC Name: tert-butyl N-[1-[methyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1ccccc1C)N(C)C(=O)C(CCSC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H41N3O4S/c1-9-12-18(3)26-22(29)21(19-14-11-10-13-17(19)2)28(7)23(30)20(15-16-33-8)27-24(31)32-25(4,5)6/h10-11,13-14,18,20-21H,9,12,15-16H2,1-8H3,(H,26,29)(H,27,31)
• InChIKey: RJKOLFBCNUVVEK-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.69
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[methyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[methyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18026516) is tert-butyl N-[1-[methyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[methyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[methyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccccc1C)N(C)C(=O)C(CCSC)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[methyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RJKOLFBCNUVVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O4S/c1-9-12-18(3)26-22(29)21(19-14-11-10-13-17(19)2)28(7)23(30)20(15-16-33-8)27-24(31)32-25(4,5)6/h10-11,13-14,18,20-21H,9,12,15-16H2,1-8H3,(H,26,29)(H,27,31).

What are the key properties of tert-butyl N-[1-[methyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[methyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 479.69 g/mol, XLogP of 4.45, 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-[methyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18026516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).