ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H31N6O8P — CID 138525637

About ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 138525637) has the molecular formula C24H31N6O8P and a molecular weight of 562.52 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 138525637
• Molecular Formula: C24H31N6O8P
• Molecular Weight: 562.52 g/mol
• Exact Mass: 562.19
• IUPAC Name: ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=Nn1c(/C(N)=N/C)ccc1[C@]1(C#N)O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC)Oc2ccccc2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C24H31N6O8P/c1-5-35-23(33)15(2)29-39(34,38-16-9-7-6-8-10-16)36-13-18-20(31)21(32)24(14-25,37-18)19-12-11-17(22(26)27-3)30(19)28-4/h6-12,15,18,20-21,31-32H,4-5,13H2,1-3H3,(H2,26,27)(H,29,34)/t15-,18+,20+,21+,24-,39?/m0/s1
• InChIKey: SUDUVFINQZFXBX-XBIBZECMSA-N
• XLogP: 0.87
• TPSA: 203.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.52
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 138525637) is ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=Nn1c(/C(N)=N/C)ccc1[C@]1(C#N)O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC)Oc2ccccc2)[C@@H](O)[C@H]1O.

What is the InChIKey of ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is SUDUVFINQZFXBX-XBIBZECMSA-N. The full InChI is InChI=1S/C24H31N6O8P/c1-5-35-23(33)15(2)29-39(34,38-16-9-7-6-8-10-16)36-13-18-20(31)21(32)24(14-25,37-18)19-12-11-17(22(26)27-3)30(19)28-4/h6-12,15,18,20-21,31-32H,4-5,13H2,1-3H3,(H2,26,27)(H,29,34)/t15-,18+,20+,21+,24-,39?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 562.52 g/mol, XLogP of 0.87, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 138525637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).