benzyl N-[(2S)-1-[2-[2-[2-[2-(4-formylphenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C28H38N2O8 — CID 10554216

About benzyl N-[(2S)-1-[2-[2-[2-[2-(4-formylphenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[2-[2-[2-[2-(4-formylphenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 10554216) has the molecular formula C28H38N2O8 and a molecular weight of 530.62 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2-[2-[2-[2-(4-formylphenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[2-[2-[2-[2-(4-formylphenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 10554216
• Molecular Formula: C28H38N2O8
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.26
• IUPAC Name: benzyl N-[(2S)-1-[2-[2-[2-[2-(4-formylphenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCCOCCOCCOCCOc1ccc(C=O)cc1
• InChI: InChI=1S/C28H38N2O8/c1-22(2)26(30-28(33)38-21-24-6-4-3-5-7-24)27(32)29-12-13-34-14-15-35-16-17-36-18-19-37-25-10-8-23(20-31)9-11-25/h3-11,20,22,26H,12-19,21H2,1-2H3,(H,29,32)(H,30,33)/t26-/m0/s1
• InChIKey: GPHJCORVVOGGDH-SANMLTNESA-N
• XLogP: 2.99
• TPSA: 121.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2-[2-[2-[2-(4-formylphenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[2-[2-[2-[2-(4-formylphenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 10554216) is benzyl N-[(2S)-1-[2-[2-[2-[2-(4-formylphenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[2-[2-[2-[2-(4-formylphenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[2-[2-[2-[2-(4-formylphenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCCOCCOCCOCCOc1ccc(C=O)cc1.

What is the InChIKey of benzyl N-[(2S)-1-[2-[2-[2-[2-(4-formylphenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GPHJCORVVOGGDH-SANMLTNESA-N. The full InChI is InChI=1S/C28H38N2O8/c1-22(2)26(30-28(33)38-21-24-6-4-3-5-7-24)27(32)29-12-13-34-14-15-35-16-17-36-18-19-37-25-10-8-23(20-31)9-11-25/h3-11,20,22,26H,12-19,21H2,1-2H3,(H,29,32)(H,30,33)/t26-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[2-[2-[2-[2-(4-formylphenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-1-[2-[2-[2-[2-(4-formylphenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 530.62 g/mol, XLogP of 2.99, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[2-[2-[2-[2-(4-formylphenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10554216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).