tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C27H45N3O5S — CID 18029799

About tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18029799) has the molecular formula C27H45N3O5S and a molecular weight of 523.74 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18029799
• Molecular Formula: C27H45N3O5S
• Molecular Weight: 523.74 g/mol
• Exact Mass: 523.31
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]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)c1cccc(C)c1O)C(C)(C)C
• InChI: InChI=1S/C27H45N3O5S/c1-17-13-12-14-18(21(17)31)20(22(32)29-25(2,3)4)30(26(5,6)7)23(33)19(15-16-36-11)28-24(34)35-27(8,9)10/h12-14,19-20,31H,15-16H2,1-11H3,(H,28,34)(H,29,32)
• InChIKey: URWVIVUBRFCWEV-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.74
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18029799) is tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]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)c1cccc(C)c1O)C(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is URWVIVUBRFCWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O5S/c1-17-13-12-14-18(21(17)31)20(22(32)29-25(2,3)4)30(26(5,6)7)23(33)19(15-16-36-11)28-24(34)35-27(8,9)10/h12-14,19-20,31H,15-16H2,1-11H3,(H,28,34)(H,29,32).

What are the key properties of tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 523.74 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18029799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).