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

C26H43N3O5 — CID 18035382

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

tert-butyl N-[1-[tert-butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18035382) has the molecular formula C26H43N3O5 and a molecular weight of 477.65 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18035382
• Molecular Formula: C26H43N3O5
• Molecular Weight: 477.65 g/mol
• Exact Mass: 477.32
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(c1ccc(C)cc1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C26H43N3O5/c1-9-10-11-16-27-22(31)21(19-14-12-18(2)13-15-19)29(25(3,4)5)23(32)20(17-30)28-24(33)34-26(6,7)8/h12-15,20-21,30H,9-11,16-17H2,1-8H3,(H,27,31)(H,28,33)
• InChIKey: LFNVSEZZWXVLQS-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.65
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[tert-butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18035382) is tert-butyl N-[1-[tert-butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCCCNC(=O)C(c1ccc(C)cc1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)(C)C.

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

The InChIKey is LFNVSEZZWXVLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O5/c1-9-10-11-16-27-22(31)21(19-14-12-18(2)13-15-19)29(25(3,4)5)23(32)20(17-30)28-24(33)34-26(6,7)8/h12-15,20-21,30H,9-11,16-17H2,1-8H3,(H,27,31)(H,28,33).

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

tert-butyl N-[1-[tert-butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 477.65 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18035382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).