[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-[5-[N'-methanimidoyl-N-(propan-2-ylcarbamoyl)carbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C34H45N7O9 — CID 174341961

About [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-[5-[N'-methanimidoyl-N-(propan-2-ylcarbamoyl)carbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-[5-[N'-methanimidoyl-N-(propan-2-ylcarbamoyl)carbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 174341961) has the molecular formula C34H45N7O9 and a molecular weight of 695.77 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-[5-[N'-methanimidoyl-N-(propan-2-ylcarbamoyl)carbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-[5-[N'-methanimidoyl-N-(propan-2-ylcarbamoyl)carbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 174341961
• Molecular Formula: C34H45N7O9
• Molecular Weight: 695.77 g/mol
• Exact Mass: 695.33
• IUPAC Name: [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-[5-[N'-methanimidoyl-N-(propan-2-ylcarbamoyl)carbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: [H]/N=C/N=C(\NC(=O)NC(C)C)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/C34H45N7O9/c1-19(2)26(40-32(46)50-33(5,6)7)30(44)48-27-23(16-47-25(42)15-21-11-9-8-10-12-21)49-34(17-35,28(27)43)24-14-13-22(39-24)29(37-18-36)41-31(45)38-20(3)4/h8-14,18-20,23,26-28,39,43H,15-16H2,1-7H3,(H,40,46)(H3,36,37,38,41,45)/t23-,26+,27-,28-,34+/m1/s1
• InChIKey: BBGDAIRXNZDJAN-PZXKOJTLSA-N
• XLogP: 2.80
• TPSA: 237.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.77
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-4-hydroxy-5-[5-[N'-methanimidoyl-N-(propan-2-ylcarbamoyl)carbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-[5-[N'-methanimidoyl-N-(propan-2-ylcarbamoyl)carbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 174341961) is [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-[5-[N'-methanimidoyl-N-(propan-2-ylcarbamoyl)carbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-phenylacetyl)oxymethyl]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-4-hydroxy-5-[5-[N'-methanimidoyl-N-(propan-2-ylcarbamoyl)carbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-[5-[N'-methanimidoyl-N-(propan-2-ylcarbamoyl)carbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is [H]/N=C/N=C(\NC(=O)NC(C)C)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-4-hydroxy-5-[5-[N'-methanimidoyl-N-(propan-2-ylcarbamoyl)carbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is BBGDAIRXNZDJAN-PZXKOJTLSA-N. The full InChI is InChI=1S/C34H45N7O9/c1-19(2)26(40-32(46)50-33(5,6)7)30(44)48-27-23(16-47-25(42)15-21-11-9-8-10-12-21)49-34(17-35,28(27)43)24-14-13-22(39-24)29(37-18-36)41-31(45)38-20(3)4/h8-14,18-20,23,26-28,39,43H,15-16H2,1-7H3,(H,40,46)(H3,36,37,38,41,45)/t23-,26+,27-,28-,34+/m1/s1.

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

[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-[5-[N'-methanimidoyl-N-(propan-2-ylcarbamoyl)carbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 695.77 g/mol, XLogP of 2.80, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-[5-[N'-methanimidoyl-N-(propan-2-ylcarbamoyl)carbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 174341961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).