tert-butyl N-[4-chloro-5-[2-methoxyethyl(methyl)amino]-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate

C26H31ClN6O5 — CID 86586811

About tert-butyl N-[4-chloro-5-[2-methoxyethyl(methyl)amino]-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate

tert-butyl N-[4-chloro-5-[2-methoxyethyl(methyl)amino]-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate (PubChem CID 86586811) has the molecular formula C26H31ClN6O5 and a molecular weight of 543.02 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-5-[2-methoxyethyl(methyl)amino]-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-chloro-5-[2-methoxyethyl(methyl)amino]-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate
• PubChem CID: 86586811
• Molecular Formula: C26H31ClN6O5
• Molecular Weight: 543.02 g/mol
• Exact Mass: 542.20
• IUPAC Name: tert-butyl N-[4-chloro-5-[2-methoxyethyl(methyl)amino]-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate
• SMILES: COCCN(C)c1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-n3ccnn3)c2)cc1Cl
• InChI: InChI=1S/C26H31ClN6O5/c1-26(2,3)38-25(36)30-21-15-22(32(4)11-12-37-5)19(27)14-20(21)29-24(35)16-23(34)17-7-6-8-18(13-17)33-10-9-28-31-33/h6-10,13-15H,11-12,16H2,1-5H3,(H,29,35)(H,30,36)
• InChIKey: IJQUHDMJIROQJV-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.02
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-5-[2-methoxyethyl(methyl)amino]-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-chloro-5-[2-methoxyethyl(methyl)amino]-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate (CID 86586811) is tert-butyl N-[4-chloro-5-[2-methoxyethyl(methyl)amino]-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-chloro-5-[2-methoxyethyl(methyl)amino]-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-chloro-5-[2-methoxyethyl(methyl)amino]-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate is COCCN(C)c1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-n3ccnn3)c2)cc1Cl.

What is the InChIKey of tert-butyl N-[4-chloro-5-[2-methoxyethyl(methyl)amino]-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate?

The InChIKey is IJQUHDMJIROQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O5/c1-26(2,3)38-25(36)30-21-15-22(32(4)11-12-37-5)19(27)14-20(21)29-24(35)16-23(34)17-7-6-8-18(13-17)33-10-9-28-31-33/h6-10,13-15H,11-12,16H2,1-5H3,(H,29,35)(H,30,36).

What are the key properties of tert-butyl N-[4-chloro-5-[2-methoxyethyl(methyl)amino]-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate?

tert-butyl N-[4-chloro-5-[2-methoxyethyl(methyl)amino]-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate has a molecular weight of 543.02 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-chloro-5-[2-methoxyethyl(methyl)amino]-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 86586811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).