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

C37H56N6O9 — CID 174139627

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

[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[5-[N-[(2S)-2,3-dimethylbutanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 174139627) has the molecular formula C37H56N6O9 and a molecular weight of 728.89 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[5-[N-[(2S)-2,3-dimethylbutanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[5-[N-[(2S)-2,3-dimethylbutanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 174139627
• Molecular Formula: C37H56N6O9
• Molecular Weight: 728.89 g/mol
• Exact Mass: 728.41
• IUPAC Name: [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[5-[N-[(2S)-2,3-dimethylbutanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: [H]/N=C/N=C(\NC(=O)[C@@H](C)C(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)[C@H]2O)[nH]1
• InChI: InChI=1S/C37H56N6O9/c1-21(2)22(3)32(46)43-31(40-20-39)24-15-16-26(41-24)37(19-38)30(45)28(25(51-37)18-49-27(44)17-23-13-11-10-12-14-23)50-33(47)29(35(4,5)6)42-34(48)52-36(7,8)9/h15-16,20-23,25,28-30,41,45H,10-14,17-18H2,1-9H3,(H,42,48)(H2,39,40,43,46)/t22-,25+,28+,29+,30+,37-/m0/s1
• InChIKey: GPKZAHLOOMIQSY-RXGJRZSCSA-N
• XLogP: 4.62
• TPSA: 225.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.89
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	5
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-2-[(2-cyclohexylacetyl)oxymethyl]-5-[5-[N-[(2S)-2,3-dimethylbutanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[5-[N-[(2S)-2,3-dimethylbutanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 174139627) is [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[5-[N-[(2S)-2,3-dimethylbutanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

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

The canonical SMILES for [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[5-[N-[(2S)-2,3-dimethylbutanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is [H]/N=C/N=C(\NC(=O)[C@@H](C)C(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)[C@H]2O)[nH]1.

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

The InChIKey is GPKZAHLOOMIQSY-RXGJRZSCSA-N. The full InChI is InChI=1S/C37H56N6O9/c1-21(2)22(3)32(46)43-31(40-20-39)24-15-16-26(41-24)37(19-38)30(45)28(25(51-37)18-49-27(44)17-23-13-11-10-12-14-23)50-33(47)29(35(4,5)6)42-34(48)52-36(7,8)9/h15-16,20-23,25,28-30,41,45H,10-14,17-18H2,1-9H3,(H,42,48)(H2,39,40,43,46)/t22-,25+,28+,29+,30+,37-/m0/s1.

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

[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[5-[N-[(2S)-2,3-dimethylbutanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 728.89 g/mol, XLogP of 4.62, 12 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-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[5-[N-[(2S)-2,3-dimethylbutanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 174139627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).