tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C26H43N3O4S — CID 18029619

About tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18029619) has the molecular formula C26H43N3O4S and a molecular weight of 493.71 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18029619
• Molecular Formula: C26H43N3O4S
• Molecular Weight: 493.71 g/mol
• Exact Mass: 493.30
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)NC(C)(C)C)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C26H43N3O4S/c1-24(2,3)28-21(30)20(18-14-12-11-13-15-18)29(25(4,5)6)22(31)19(16-17-34-10)27-23(32)33-26(7,8)9/h11-15,19-20H,16-17H2,1-10H3,(H,27,32)(H,28,30)
• InChIKey: AOBPCKZMVFTKHO-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.71
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18029619) is tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)NC(C)(C)C)c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AOBPCKZMVFTKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O4S/c1-24(2,3)28-21(30)20(18-14-12-11-13-15-18)29(25(4,5)6)22(31)19(16-17-34-10)27-23(32)33-26(7,8)9/h11-15,19-20H,16-17H2,1-10H3,(H,27,32)(H,28,30).

What are the key properties of tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 493.71 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18029619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).