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

C40H55N7O11 — CID 167258421

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

[(2R,3R,4R,5R)-5-cyano-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 167258421) has the molecular formula C40H55N7O11 and a molecular weight of 809.92 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-cyano-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-cyano-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 167258421
• Molecular Formula: C40H55N7O11
• Molecular Weight: 809.92 g/mol
• Exact Mass: 809.40
• IUPAC Name: [(2R,3R,4R,5R)-5-cyano-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(2-phenylacetyl)oxymethyl]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]2OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]1
• InChI: InChI=1S/C40H55N7O11/c1-22(2)29(46-36(51)57-38(5,6)7)34(49)54-31-26(19-53-28(48)18-24-14-12-11-13-15-24)56-40(20-41,27-17-16-25(45-27)33(43)44-21-42)32(31)55-35(50)30(23(3)4)47-37(52)58-39(8,9)10/h11-17,21-23,26,29-32,45H,18-19H2,1-10H3,(H,46,51)(H,47,52)(H3,42,43,44)/t26-,29+,30+,31-,32-,40+/m1/s1
• InChIKey: KCEDLRGZWBDLOA-ODDKVHSCSA-N
• XLogP: 4.15
• TPSA: 266.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.92
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of [(2R,3R,4R,5R)-5-cyano-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 167258421) is [(2R,3R,4R,5R)-5-cyano-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

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

The canonical SMILES for [(2R,3R,4R,5R)-5-cyano-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(2-phenylacetyl)oxymethyl]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]2OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]1.

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

The InChIKey is KCEDLRGZWBDLOA-ODDKVHSCSA-N. The full InChI is InChI=1S/C40H55N7O11/c1-22(2)29(46-36(51)57-38(5,6)7)34(49)54-31-26(19-53-28(48)18-24-14-12-11-13-15-24)56-40(20-41,27-17-16-25(45-27)33(43)44-21-42)32(31)55-35(50)30(23(3)4)47-37(52)58-39(8,9)10/h11-17,21-23,26,29-32,45H,18-19H2,1-10H3,(H,46,51)(H,47,52)(H3,42,43,44)/t26-,29+,30+,31-,32-,40+/m1/s1.

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

[(2R,3R,4R,5R)-5-cyano-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 809.92 g/mol, XLogP of 4.15, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-cyano-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 167258421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).