tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C32H55N3O5S — CID 18032082

About tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18032082) has the molecular formula C32H55N3O5S and a molecular weight of 593.88 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18032082
• Molecular Formula: C32H55N3O5S
• Molecular Weight: 593.88 g/mol
• Exact Mass: 593.39
• IUPAC Name: tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1cccc(C)c1O
• InChI: InChI=1S/C32H55N3O5S/c1-8-10-12-13-14-16-22-35(30(38)26(20-23-41-7)34-31(39)40-32(4,5)6)27(29(37)33-21-15-11-9-2)25-19-17-18-24(3)28(25)36/h17-19,26-27,36H,8-16,20-23H2,1-7H3,(H,33,37)(H,34,39)
• InChIKey: NHEOYJJJYXZOEQ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.88
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18032082) is tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1cccc(C)c1O.

What is the InChIKey of tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NHEOYJJJYXZOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N3O5S/c1-8-10-12-13-14-16-22-35(30(38)26(20-23-41-7)34-31(39)40-32(4,5)6)27(29(37)33-21-15-11-9-2)25-19-17-18-24(3)28(25)36/h17-19,26-27,36H,8-16,20-23H2,1-7H3,(H,33,37)(H,34,39).

What are the key properties of tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 593.88 g/mol, XLogP of 6.88, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18032082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).