[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C30H44N6O8 — CID 171807874

About [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 171807874) has the molecular formula C30H44N6O8 and a molecular weight of 616.72 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 171807874
• Molecular Formula: C30H44N6O8
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.32
• IUPAC Name: [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: [H]/N=C/N=C(\N)c1ccc([C@]2(C#N)O[C@H](COC(=O)CC3CCCCC3)[C@@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]2O)[nH]1
• InChI: InChI=1S/C30H44N6O8/c1-17(2)23(36-28(40)44-29(3,4)5)27(39)42-24-20(14-41-22(37)13-18-9-7-6-8-10-18)43-30(15-31,25(24)38)21-12-11-19(35-21)26(33)34-16-32/h11-12,16-18,20,23-25,35,38H,6-10,13-14H2,1-5H3,(H,36,40)(H3,32,33,34)/t20-,23+,24-,25-,30+/m1/s1
• InChIKey: LZQGOQXBUFPYBE-QXTNSFARSA-N
• XLogP: 2.78
• TPSA: 222.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 171807874) is [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is [H]/N=C/N=C(\N)c1ccc([C@]2(C#N)O[C@H](COC(=O)CC3CCCCC3)[C@@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]2O)[nH]1.

What is the InChIKey of [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is LZQGOQXBUFPYBE-QXTNSFARSA-N. The full InChI is InChI=1S/C30H44N6O8/c1-17(2)23(36-28(40)44-29(3,4)5)27(39)42-24-20(14-41-22(37)13-18-9-7-6-8-10-18)43-30(15-31,25(24)38)21-12-11-19(35-21)26(33)34-16-32/h11-12,16-18,20,23-25,35,38H,6-10,13-14H2,1-5H3,(H,36,40)(H3,32,33,34)/t20-,23+,24-,25-,30+/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 616.72 g/mol, XLogP of 2.78, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 171807874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).