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

C25H41N3O6 — CID 18034092

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

tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18034092) has the molecular formula C25H41N3O6 and a molecular weight of 479.62 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18034092
• Molecular Formula: C25H41N3O6
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.30
• IUPAC Name: tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(c1ccc(C)cc1C)N(CCO)C(=O)C(CO)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H41N3O6/c1-7-8-9-12-26-22(31)21(19-11-10-17(2)15-18(19)3)28(13-14-29)23(32)20(16-30)27-24(33)34-25(4,5)6/h10-11,15,20-21,29-30H,7-9,12-14,16H2,1-6H3,(H,26,31)(H,27,33)
• InChIKey: QKYVYIQLHBIINV-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	2.36
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-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18034092) is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCCCNC(=O)C(c1ccc(C)cc1C)N(CCO)C(=O)C(CO)NC(=O)OC(C)(C)C.

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

The InChIKey is QKYVYIQLHBIINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O6/c1-7-8-9-12-26-22(31)21(19-11-10-17(2)15-18(19)3)28(13-14-29)23(32)20(16-30)27-24(33)34-25(4,5)6/h10-11,15,20-21,29-30H,7-9,12-14,16H2,1-6H3,(H,26,31)(H,27,33).

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

tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 479.62 g/mol, XLogP of 2.36, 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-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18034092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).