methyl (2S)-3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoate

C25H26N6O6S — CID 86754269

About methyl (2S)-3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoate

methyl (2S)-3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoate (PubChem CID 86754269) has the molecular formula C25H26N6O6S and a molecular weight of 538.59 g/mol. Its IUPAC name is methyl (2S)-3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoate
• PubChem CID: 86754269
• Molecular Formula: C25H26N6O6S
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.16
• IUPAC Name: methyl (2S)-3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoate
• SMILES: COC(=O)[C@H](CNC(=O)c1ccc2c(c1)C(=O)N(CCNc1ccccn1)C2)NS(=O)(=O)c1cccnc1
• InChI: InChI=1S/C25H26N6O6S/c1-37-25(34)21(30-38(35,36)19-5-4-9-26-14-19)15-29-23(32)17-7-8-18-16-31(24(33)20(18)13-17)12-11-28-22-6-2-3-10-27-22/h2-10,13-14,21,30H,11-12,15-16H2,1H3,(H,27,28)(H,29,32)/t21-/m0/s1
• InChIKey: KJZUCMJBYPFJRV-NRFANRHFSA-N
• XLogP: 0.79
• TPSA: 159.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoate?

The IUPAC name of methyl (2S)-3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoate (CID 86754269) is methyl (2S)-3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoate.

What is the SMILES notation for methyl (2S)-3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoate?

The canonical SMILES for methyl (2S)-3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoate is COC(=O)[C@H](CNC(=O)c1ccc2c(c1)C(=O)N(CCNc1ccccn1)C2)NS(=O)(=O)c1cccnc1.

What is the InChIKey of methyl (2S)-3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoate?

The InChIKey is KJZUCMJBYPFJRV-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26N6O6S/c1-37-25(34)21(30-38(35,36)19-5-4-9-26-14-19)15-29-23(32)17-7-8-18-16-31(24(33)20(18)13-17)12-11-28-22-6-2-3-10-27-22/h2-10,13-14,21,30H,11-12,15-16H2,1H3,(H,27,28)(H,29,32)/t21-/m0/s1.

What are the key properties of methyl (2S)-3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoate?

methyl (2S)-3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoate has a molecular weight of 538.59 g/mol, XLogP of 0.79, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoate is sourced from PubChem (CID 86754269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).