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

C27H45N3O5S — CID 18059724

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

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18059724) has the molecular formula C27H45N3O5S and a molecular weight of 523.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18059724
• Molecular Formula: C27H45N3O5S
• Molecular Weight: 523.74 g/mol
• Exact Mass: 523.31
• IUPAC Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cccc(C)c1O
• InChI: InChI=1S/C27H45N3O5S/c1-9-10-11-12-16-30(24(33)20(17-36)28-25(34)35-27(6,7)8)21(23(32)29-26(3,4)5)19-15-13-14-18(2)22(19)31/h13-15,20-21,31,36H,9-12,16-17H2,1-8H3,(H,28,34)(H,29,32)
• InChIKey: QBLDNVXWCIUWNL-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 107.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.74
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18059724) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cccc(C)c1O.

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

The InChIKey is QBLDNVXWCIUWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O5S/c1-9-10-11-12-16-30(24(33)20(17-36)28-25(34)35-27(6,7)8)21(23(32)29-26(3,4)5)19-15-13-14-18(2)22(19)31/h13-15,20-21,31,36H,9-12,16-17H2,1-8H3,(H,28,34)(H,29,32).

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

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 523.74 g/mol, XLogP of 4.89, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18059724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).