[(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate

C32H48N6O8 — CID 174341231

About [(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate

[(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 174341231) has the molecular formula C32H48N6O8 and a molecular weight of 644.77 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 174341231
• Molecular Formula: C32H48N6O8
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.35
• IUPAC Name: [(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate
• SMILES: [H]/N=C/N=C(\NC(=O)C(C)(C)OCC)c1ccc([C@]2(C#N)O[C@H](COC(=O)CC3CCCCCC3)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]2O)[nH]1
• InChI: InChI=1S/C32H48N6O8/c1-6-44-31(4,5)30(42)38-28(36-18-34)21-13-14-23(37-21)32(17-33)27(40)26(45-29(41)25(35)19(2)3)22(46-32)16-43-24(39)15-20-11-9-7-8-10-12-20/h13-14,18-20,22,25-27,37,40H,6-12,15-16,35H2,1-5H3,(H2,34,36,38,42)/t22-,25+,26-,27-,32+/m1/s1
• InChIKey: ASYPKQQUNUPGFT-OVFLHTAFSA-N
• XLogP: 2.58
• TPSA: 222.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate (CID 174341231) is [(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate.

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

The canonical SMILES for [(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate is [H]/N=C/N=C(\NC(=O)C(C)(C)OCC)c1ccc([C@]2(C#N)O[C@H](COC(=O)CC3CCCCCC3)[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-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate?

The InChIKey is ASYPKQQUNUPGFT-OVFLHTAFSA-N. The full InChI is InChI=1S/C32H48N6O8/c1-6-44-31(4,5)30(42)38-28(36-18-34)21-13-14-23(37-21)32(17-33)27(40)26(45-29(41)25(35)19(2)3)22(46-32)16-43-24(39)15-20-11-9-7-8-10-12-20/h13-14,18-20,22,25-27,37,40H,6-12,15-16,35H2,1-5H3,(H2,34,36,38,42)/t22-,25+,26-,27-,32+/m1/s1.

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

[(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 644.77 g/mol, XLogP of 2.58, 13 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-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 174341231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).