pyridin-4-ylmethyl N-[(2S)-1-(4-hydroxy-3,5-ditritiophenyl)-2,7-dimethyl-3-oxooctan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde

C25H31F3N2O5 — CID 159509339

About pyridin-4-ylmethyl N-[(2S)-1-(4-hydroxy-3,5-ditritiophenyl)-2,7-dimethyl-3-oxooctan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde

pyridin-4-ylmethyl N-[(2S)-1-(4-hydroxy-3,5-ditritiophenyl)-2,7-dimethyl-3-oxooctan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde (PubChem CID 159509339) has the molecular formula C25H31F3N2O5 and a molecular weight of 500.54 g/mol. Its IUPAC name is pyridin-4-ylmethyl N-[(2S)-1-(4-hydroxy-3,5-ditritiophenyl)-2,7-dimethyl-3-oxooctan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: pyridin-4-ylmethyl N-[(2S)-1-(4-hydroxy-3,5-ditritiophenyl)-2,7-dimethyl-3-oxooctan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159509339
• Molecular Formula: C25H31F3N2O5
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.23
• IUPAC Name: pyridin-4-ylmethyl N-[(2S)-1-(4-hydroxy-3,5-ditritiophenyl)-2,7-dimethyl-3-oxooctan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde
• SMILES: O=CC(F)(F)F.[3H]c1cc(C[C@](C)(NC(=O)OCc2ccncc2)C(=O)CCCC(C)C)cc([3H])c1O
• InChI: InChI=1S/C23H30N2O4.C2HF3O/c1-17(2)5-4-6-21(27)23(3,15-18-7-9-20(26)10-8-18)25-22(28)29-16-19-11-13-24-14-12-19;3-2(4,5)1-6/h7-14,17,26H,4-6,15-16H2,1-3H3,(H,25,28);1H/t23-;/m0./s1/i9T,10T
• InChIKey: MAJZVTNMYYDGMA-WQWNLIKYSA-N
• XLogP: 5.16
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl N-[(2S)-1-(4-hydroxy-3,5-ditritiophenyl)-2,7-dimethyl-3-oxooctan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of pyridin-4-ylmethyl N-[(2S)-1-(4-hydroxy-3,5-ditritiophenyl)-2,7-dimethyl-3-oxooctan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde (CID 159509339) is pyridin-4-ylmethyl N-[(2S)-1-(4-hydroxy-3,5-ditritiophenyl)-2,7-dimethyl-3-oxooctan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for pyridin-4-ylmethyl N-[(2S)-1-(4-hydroxy-3,5-ditritiophenyl)-2,7-dimethyl-3-oxooctan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for pyridin-4-ylmethyl N-[(2S)-1-(4-hydroxy-3,5-ditritiophenyl)-2,7-dimethyl-3-oxooctan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde is O=CC(F)(F)F.[3H]c1cc(C[C@](C)(NC(=O)OCc2ccncc2)C(=O)CCCC(C)C)cc([3H])c1O.

What is the InChIKey of pyridin-4-ylmethyl N-[(2S)-1-(4-hydroxy-3,5-ditritiophenyl)-2,7-dimethyl-3-oxooctan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde?

The InChIKey is MAJZVTNMYYDGMA-WQWNLIKYSA-N. The full InChI is InChI=1S/C23H30N2O4.C2HF3O/c1-17(2)5-4-6-21(27)23(3,15-18-7-9-20(26)10-8-18)25-22(28)29-16-19-11-13-24-14-12-19;3-2(4,5)1-6/h7-14,17,26H,4-6,15-16H2,1-3H3,(H,25,28);1H/t23-;/m0./s1/i9T,10T;.

What are the key properties of pyridin-4-ylmethyl N-[(2S)-1-(4-hydroxy-3,5-ditritiophenyl)-2,7-dimethyl-3-oxooctan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde?

pyridin-4-ylmethyl N-[(2S)-1-(4-hydroxy-3,5-ditritiophenyl)-2,7-dimethyl-3-oxooctan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde has a molecular weight of 500.54 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-4-ylmethyl N-[(2S)-1-(4-hydroxy-3,5-ditritiophenyl)-2,7-dimethyl-3-oxooctan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159509339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).