tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C28H47N3O5S — CID 18060414

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18060414) has the molecular formula C28H47N3O5S and a molecular weight of 537.77 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18060414
• Molecular Formula: C28H47N3O5S
• Molecular Weight: 537.77 g/mol
• Exact Mass: 537.32
• IUPAC Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccccc1O
• InChI: InChI=1S/C28H47N3O5S/c1-8-9-10-11-12-15-18-31(25(34)21(19-37)29-26(35)36-28(5,6)7)23(24(33)30-27(2,3)4)20-16-13-14-17-22(20)32/h13-14,16-17,21,23,32,37H,8-12,15,18-19H2,1-7H3,(H,29,35)(H,30,33)
• InChIKey: AKRVSYHACUENLU-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 107.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.77
LogP ≤ 5	5.36
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-hydroxyphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18060414) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCCCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccccc1O.

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

The InChIKey is AKRVSYHACUENLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O5S/c1-8-9-10-11-12-15-18-31(25(34)21(19-37)29-26(35)36-28(5,6)7)23(24(33)30-27(2,3)4)20-16-13-14-17-22(20)32/h13-14,16-17,21,23,32,37H,8-12,15,18-19H2,1-7H3,(H,29,35)(H,30,33).

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

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 537.77 g/mol, XLogP of 5.36, 13 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-hydroxyphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18060414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).