[(2R,3S,4R,5R)-5-[5-[N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyclohexylacetate

C29H35FN6O6 — CID 174029844

About [(2R,3S,4R,5R)-5-[5-[N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyclohexylacetate

[(2R,3S,4R,5R)-5-[5-[N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyclohexylacetate (PubChem CID 174029844) has the molecular formula C29H35FN6O6 and a molecular weight of 582.63 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[5-[N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyclohexylacetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[5-[N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyclohexylacetate
• PubChem CID: 174029844
• Molecular Formula: C29H35FN6O6
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.26
• IUPAC Name: [(2R,3S,4R,5R)-5-[5-[N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyclohexylacetate
• SMILES: [H]/N=C\N=C(\NC(=O)[C@@H](N)Cc1ccc(F)cc1)c1ccc([C@]2(C#N)O[C@H](CO)[C@@H](OC(=O)CC3CCCCC3)[C@H]2O)[nH]1
• InChI: InChI=1S/C29H35FN6O6/c30-19-8-6-18(7-9-19)12-20(33)28(40)36-27(34-16-32)21-10-11-23(35-21)29(15-31)26(39)25(22(14-37)42-29)41-24(38)13-17-4-2-1-3-5-17/h6-11,16-17,20,22,25-26,35,37,39H,1-5,12-14,33H2,(H2,32,34,36,40)/t20-,22+,25+,26+,29-/m0/s1
• InChIKey: REMKLRCVNVNDAP-VBSWIESQSA-N
• XLogP: 1.55
• TPSA: 206.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[5-[N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyclohexylacetate?

The IUPAC name of [(2R,3S,4R,5R)-5-[5-[N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyclohexylacetate (CID 174029844) is [(2R,3S,4R,5R)-5-[5-[N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyclohexylacetate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[5-[N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyclohexylacetate?

The canonical SMILES for [(2R,3S,4R,5R)-5-[5-[N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyclohexylacetate is [H]/N=C\N=C(\NC(=O)[C@@H](N)Cc1ccc(F)cc1)c1ccc([C@]2(C#N)O[C@H](CO)[C@@H](OC(=O)CC3CCCCC3)[C@H]2O)[nH]1.

What is the InChIKey of [(2R,3S,4R,5R)-5-[5-[N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyclohexylacetate?

The InChIKey is REMKLRCVNVNDAP-VBSWIESQSA-N. The full InChI is InChI=1S/C29H35FN6O6/c30-19-8-6-18(7-9-19)12-20(33)28(40)36-27(34-16-32)21-10-11-23(35-21)29(15-31)26(39)25(22(14-37)42-29)41-24(38)13-17-4-2-1-3-5-17/h6-11,16-17,20,22,25-26,35,37,39H,1-5,12-14,33H2,(H2,32,34,36,40)/t20-,22+,25+,26+,29-/m0/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[5-[N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyclohexylacetate?

[(2R,3S,4R,5R)-5-[5-[N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyclohexylacetate has a molecular weight of 582.63 g/mol, XLogP of 1.55, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[5-[N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyclohexylacetate is sourced from PubChem (CID 174029844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).