[(2R,3S,4R,5R)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate

C33H44N6O8 — CID 174342876

About [(2R,3S,4R,5R)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate

[(2R,3S,4R,5R)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate (PubChem CID 174342876) has the molecular formula C33H44N6O8 and a molecular weight of 652.75 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate
• PubChem CID: 174342876
• Molecular Formula: C33H44N6O8
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.32
• IUPAC Name: [(2R,3S,4R,5R)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate
• SMILES: [H]/N=C/N=C(\NC(=O)C(C)(C)OCCCC)c1ccc([C@]2(C#N)O[C@H](COC(=O)Cc3ccccc3)[C@@H](OC(=O)[C@H](N)C(C)C)[C@H]2O)[nH]1
• InChI: InChI=1S/C33H44N6O8/c1-6-7-15-45-32(4,5)31(43)39-29(37-19-35)22-13-14-24(38-22)33(18-34)28(41)27(46-30(42)26(36)20(2)3)23(47-33)17-44-25(40)16-21-11-9-8-10-12-21/h8-14,19-20,23,26-28,38,41H,6-7,15-17,36H2,1-5H3,(H2,35,37,39,43)/t23-,26-,27-,28-,33+/m1/s1
• InChIKey: BVQWDXPOGAMRIJ-UZVMFTGTSA-N
• XLogP: 2.24
• TPSA: 222.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.75
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate?

The IUPAC name of [(2R,3S,4R,5R)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate (CID 174342876) is [(2R,3S,4R,5R)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate is [H]/N=C/N=C(\NC(=O)C(C)(C)OCCCC)c1ccc([C@]2(C#N)O[C@H](COC(=O)Cc3ccccc3)[C@@H](OC(=O)[C@H](N)C(C)C)[C@H]2O)[nH]1.

What is the InChIKey of [(2R,3S,4R,5R)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate?

The InChIKey is BVQWDXPOGAMRIJ-UZVMFTGTSA-N. The full InChI is InChI=1S/C33H44N6O8/c1-6-7-15-45-32(4,5)31(43)39-29(37-19-35)22-13-14-24(38-22)33(18-34)28(41)27(46-30(42)26(36)20(2)3)23(47-33)17-44-25(40)16-21-11-9-8-10-12-21/h8-14,19-20,23,26-28,38,41H,6-7,15-17,36H2,1-5H3,(H2,35,37,39,43)/t23-,26-,27-,28-,33+/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate?

[(2R,3S,4R,5R)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate has a molecular weight of 652.75 g/mol, XLogP of 2.24, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 174342876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).