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

C26H43N3O6 — CID 18039867

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

tert-butyl N-[1-[2-hydroxyethyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18039867) has the molecular formula C26H43N3O6 and a molecular weight of 493.65 g/mol. Its IUPAC name is tert-butyl N-[1-[2-hydroxyethyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-hydroxyethyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18039867
• Molecular Formula: C26H43N3O6
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.32
• IUPAC Name: tert-butyl N-[1-[2-hydroxyethyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(c1ccc(O)c(C)c1)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C26H43N3O6/c1-8-9-10-13-27-23(32)22(19-11-12-20(31)18(4)16-19)29(14-15-30)24(33)21(17(2)3)28-25(34)35-26(5,6)7/h11-12,16-17,21-22,30-31H,8-10,13-15H2,1-7H3,(H,27,32)(H,28,34)
• InChIKey: JPSKMTRBTIEBPG-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
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-hydroxyethyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-hydroxyethyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18039867) is tert-butyl N-[1-[2-hydroxyethyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[2-hydroxyethyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCCCNC(=O)C(c1ccc(O)c(C)c1)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)C.

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

The InChIKey is JPSKMTRBTIEBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O6/c1-8-9-10-13-27-23(32)22(19-11-12-20(31)18(4)16-19)29(14-15-30)24(33)21(17(2)3)28-25(34)35-26(5,6)7/h11-12,16-17,21-22,30-31H,8-10,13-15H2,1-7H3,(H,27,32)(H,28,34).

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

tert-butyl N-[1-[2-hydroxyethyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 493.65 g/mol, XLogP of 3.42, 12 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-hydroxyethyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18039867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).