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

C30H49N3O5S — CID 18030748

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

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18030748) has the molecular formula C30H49N3O5S and a molecular weight of 563.81 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18030748
• Molecular Formula: C30H49N3O5S
• Molecular Weight: 563.81 g/mol
• Exact Mass: 563.34
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(O)c(C)c1
• InChI: InChI=1S/C30H49N3O5S/c1-7-8-12-18-33(28(36)24(17-19-39-6)32-29(37)38-30(3,4)5)26(22-15-16-25(34)21(2)20-22)27(35)31-23-13-10-9-11-14-23/h15-16,20,23-24,26,34H,7-14,17-19H2,1-6H3,(H,31,35)(H,32,37)
• InChIKey: PUCCBQIEERUYKK-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.81
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18030748) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(O)c(C)c1.

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

The InChIKey is PUCCBQIEERUYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O5S/c1-7-8-12-18-33(28(36)24(17-19-39-6)32-29(37)38-30(3,4)5)26(22-15-16-25(34)21(2)20-22)27(35)31-23-13-10-9-11-14-23/h15-16,20,23-24,26,34H,7-14,17-19H2,1-6H3,(H,31,35)(H,32,37).

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

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 563.81 g/mol, XLogP of 5.86, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18030748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).