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

C29H39F3N5O8P — CID 174117370

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

[4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-methyl-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 174117370) has the molecular formula C29H39F3N5O8P and a molecular weight of 673.63 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-methyl-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-methyl-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 174117370
• Molecular Formula: C29H39F3N5O8P
• Molecular Weight: 673.63 g/mol
• Exact Mass: 673.25
• IUPAC Name: [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-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@@H]1O[C@](C)(COP(=O)(N[C@@H](C)C(=O)OC2CCC(C(F)(F)F)CC2)Oc2ccccc2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C29H39F3N5O8P/c1-17(27(40)43-19-12-10-18(11-13-19)29(30,31)32)36-46(41,45-20-8-6-5-7-9-20)42-16-28(2)25(39)23(38)24(44-28)21-14-15-22(26(33)34-3)37(21)35-4/h5-9,14-15,17-19,23-25,38-39H,4,10-13,16H2,1-3H3,(H2,33,34)(H,36,41)/t17-,18?,19?,23-,24-,25-,28+,46?/m0/s1
• InChIKey: UBFHPYQJVDBNLT-UTXHWSCTSA-N
• XLogP: 3.68
• TPSA: 179.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.63
LogP ≤ 5	3.68
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 [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-methyl-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-methyl-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 174117370) is [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-methyl-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-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@@H]1O[C@](C)(COP(=O)(N[C@@H](C)C(=O)OC2CCC(C(F)(F)F)CC2)Oc2ccccc2)[C@@H](O)[C@H]1O.

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

The InChIKey is UBFHPYQJVDBNLT-UTXHWSCTSA-N. The full InChI is InChI=1S/C29H39F3N5O8P/c1-17(27(40)43-19-12-10-18(11-13-19)29(30,31)32)36-46(41,45-20-8-6-5-7-9-20)42-16-28(2)25(39)23(38)24(44-28)21-14-15-22(26(33)34-3)37(21)35-4/h5-9,14-15,17-19,23-25,38-39H,4,10-13,16H2,1-3H3,(H2,33,34)(H,36,41)/t17-,18?,19?,23-,24-,25-,28+,46?/m0/s1.

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

[4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-methyl-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 673.63 g/mol, XLogP of 3.68, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-methyl-5-[5-(N'-methylcarbamimidoyl)-1-(methylideneamino)pyrrol-2-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 174117370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).