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

C28H42N5O8P — CID 139477361

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

2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyl-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 139477361) has the molecular formula C28H42N5O8P and a molecular weight of 607.65 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyl-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyl-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 139477361
• Molecular Formula: C28H42N5O8P
• Molecular Weight: 607.65 g/mol
• Exact Mass: 607.28
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyl-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)O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc2ccccc2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C28H42N5O8P/c1-7-19(8-2)16-38-27(36)18(3)32-42(37,41-20-12-10-9-11-13-20)39-17-22-24(34)25(35)28(4,40-22)23-15-14-21(26(29)30-5)33(23)31-6/h9-15,18-19,22,24-25,34-35H,6-8,16-17H2,1-5H3,(H2,29,30)(H,32,37)/t18-,22+,24+,25+,28-,42?/m0/s1
• InChIKey: JKQHSNPKIRORRQ-BWYRJIPMSA-N
• XLogP: 2.78
• TPSA: 179.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.65
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyl-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 139477361) is 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyl-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyl-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)O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc2ccccc2)[C@@H](O)[C@H]1O.

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

The InChIKey is JKQHSNPKIRORRQ-BWYRJIPMSA-N. The full InChI is InChI=1S/C28H42N5O8P/c1-7-19(8-2)16-38-27(36)18(3)32-42(37,41-20-12-10-9-11-13-20)39-17-22-24(34)25(35)28(4,40-22)23-15-14-21(26(29)30-5)33(23)31-6/h9-15,18-19,22,24-25,34-35H,6-8,16-17H2,1-5H3,(H2,29,30)(H,32,37)/t18-,22+,24+,25+,28-,42?/m0/s1.

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

2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyl-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 607.65 g/mol, XLogP of 2.78, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyl-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 139477361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).