propan-2-yl (2S)-2-methyl-3-[[methyl-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-phenoxyphosphoryl]propanoate

C35H35N4O5PS — CID 158063656

About propan-2-yl (2S)-2-methyl-3-[[methyl-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-phenoxyphosphoryl]propanoate

propan-2-yl (2S)-2-methyl-3-[[methyl-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-phenoxyphosphoryl]propanoate (PubChem CID 158063656) has the molecular formula C35H35N4O5PS and a molecular weight of 654.73 g/mol. Its IUPAC name is propan-2-yl (2S)-2-methyl-3-[[methyl-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-phenoxyphosphoryl]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-methyl-3-[[methyl-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-phenoxyphosphoryl]propanoate
• PubChem CID: 158063656
• Molecular Formula: C35H35N4O5PS
• Molecular Weight: 654.73 g/mol
• Exact Mass: 654.21
• IUPAC Name: propan-2-yl (2S)-2-methyl-3-[[methyl-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-phenoxyphosphoryl]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)CP(=O)(Oc1ccccc1)N(C)C(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
• InChI: InChI=1S/C35H35N4O5PS/c1-24(2)43-35(41)25(3)23-45(42,44-27-13-6-5-7-14-27)39(4)34(40)30-15-8-9-16-33(30)46-28-18-19-29-31(37-38-32(29)22-28)20-17-26-12-10-11-21-36-26/h5-22,24-25H,23H2,1-4H3,(H,37,38)/b20-17+/t25-,45?/m1/s1
• InChIKey: KVIBTZYVVLLRCQ-DEOZJMBKSA-N
• XLogP: 8.21
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.73
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-methyl-3-[[methyl-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-phenoxyphosphoryl]propanoate?

The IUPAC name of propan-2-yl (2S)-2-methyl-3-[[methyl-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-phenoxyphosphoryl]propanoate (CID 158063656) is propan-2-yl (2S)-2-methyl-3-[[methyl-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-phenoxyphosphoryl]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-methyl-3-[[methyl-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-phenoxyphosphoryl]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-methyl-3-[[methyl-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-phenoxyphosphoryl]propanoate is CC(C)OC(=O)[C@H](C)CP(=O)(Oc1ccccc1)N(C)C(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.

What is the InChIKey of propan-2-yl (2S)-2-methyl-3-[[methyl-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-phenoxyphosphoryl]propanoate?

The InChIKey is KVIBTZYVVLLRCQ-DEOZJMBKSA-N. The full InChI is InChI=1S/C35H35N4O5PS/c1-24(2)43-35(41)25(3)23-45(42,44-27-13-6-5-7-14-27)39(4)34(40)30-15-8-9-16-33(30)46-28-18-19-29-31(37-38-32(29)22-28)20-17-26-12-10-11-21-36-26/h5-22,24-25H,23H2,1-4H3,(H,37,38)/b20-17+/t25-,45?/m1/s1.

What are the key properties of propan-2-yl (2S)-2-methyl-3-[[methyl-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-phenoxyphosphoryl]propanoate?

propan-2-yl (2S)-2-methyl-3-[[methyl-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-phenoxyphosphoryl]propanoate has a molecular weight of 654.73 g/mol, XLogP of 8.21, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-methyl-3-[[methyl-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-phenoxyphosphoryl]propanoate is sourced from PubChem (CID 158063656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).