cyclopropyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate

C39H35N4O5PS — CID 158249229

About cyclopropyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate

cyclopropyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate (PubChem CID 158249229) has the molecular formula C39H35N4O5PS and a molecular weight of 702.77 g/mol. Its IUPAC name is cyclopropyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate.

Molecular Properties

• Compound Name: cyclopropyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate
• PubChem CID: 158249229
• Molecular Formula: C39H35N4O5PS
• Molecular Weight: 702.77 g/mol
• Exact Mass: 702.21
• IUPAC Name: cyclopropyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate
• SMILES: CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(P(=O)(C[C@@H](C)C(=O)OC3CC3)Oc3cccc4ccccc34)c2c1
• InChI: InChI=1S/C39H35N4O5PS/c1-26(39(45)47-29-18-19-29)25-49(46,48-36-15-9-11-27-10-3-4-13-31(27)36)43-35-24-30(50-37-16-6-5-14-33(37)38(44)40-2)20-21-32(35)34(42-43)22-17-28-12-7-8-23-41-28/h3-17,20-24,26,29H,18-19,25H2,1-2H3,(H,40,44)/b22-17+/t26-,49?/m1/s1
• InChIKey: WKSMXYBOAROWRU-JXMYECMSSA-N
• XLogP: 8.73
• TPSA: 112.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.77
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate?

The IUPAC name of cyclopropyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate (CID 158249229) is cyclopropyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate.

What is the SMILES notation for cyclopropyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate?

The canonical SMILES for cyclopropyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate is CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(P(=O)(C[C@@H](C)C(=O)OC3CC3)Oc3cccc4ccccc34)c2c1.

What is the InChIKey of cyclopropyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate?

The InChIKey is WKSMXYBOAROWRU-JXMYECMSSA-N. The full InChI is InChI=1S/C39H35N4O5PS/c1-26(39(45)47-29-18-19-29)25-49(46,48-36-15-9-11-27-10-3-4-13-31(27)36)43-35-24-30(50-37-16-6-5-14-33(37)38(44)40-2)20-21-32(35)34(42-43)22-17-28-12-7-8-23-41-28/h3-17,20-24,26,29H,18-19,25H2,1-2H3,(H,40,44)/b22-17+/t26-,49?/m1/s1.

What are the key properties of cyclopropyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate?

cyclopropyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate has a molecular weight of 702.77 g/mol, XLogP of 8.73, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate is sourced from PubChem (CID 158249229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).