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

C27H43N3O5S — CID 18027897

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

tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18027897) has the molecular formula C27H43N3O5S and a molecular weight of 521.72 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18027897
• Molecular Formula: C27H43N3O5S
• Molecular Weight: 521.72 g/mol
• Exact Mass: 521.29
• IUPAC Name: tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccc(O)c(C)c1
• InChI: InChI=1S/C27H43N3O5S/c1-8-10-11-15-28-24(32)23(20-12-13-22(31)19(3)18-20)30(16-9-2)25(33)21(14-17-36-7)29-26(34)35-27(4,5)6/h9,12-13,18,21,23,31H,2,8,10-11,14-17H2,1,3-7H3,(H,28,32)(H,29,34)
• InChIKey: FUEDFZWOIMJQFB-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.72
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18027897) is tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is C=CCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccc(O)c(C)c1.

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

The InChIKey is FUEDFZWOIMJQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O5S/c1-8-10-11-15-28-24(32)23(20-12-13-22(31)19(3)18-20)30(16-9-2)25(33)21(14-17-36-7)29-26(34)35-27(4,5)6/h9,12-13,18,21,23,31H,2,8,10-11,14-17H2,1,3-7H3,(H,28,32)(H,29,34).

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

tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 521.72 g/mol, XLogP of 4.71, 14 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-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18027897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).