[(3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

C17H24N6O5 — CID 164823810

About [(3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

[(3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 164823810) has the molecular formula C17H24N6O5 and a molecular weight of 392.42 g/mol. Its IUPAC name is [(3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 164823810
• Molecular Formula: C17H24N6O5
• Molecular Weight: 392.42 g/mol
• Exact Mass: 392.18
• IUPAC Name: [(3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
• SMILES: [H]/N=C/N=C(\N)c1ccc([C@]2(C#N)OC(COC(=O)[C@@H](N)C(C)C)[C@@H](O)[C@H]2O)[nH]1
• InChI: InChI=1S/C17H24N6O5/c1-8(2)12(20)16(26)27-5-10-13(24)14(25)17(6-18,28-10)11-4-3-9(23-11)15(21)22-7-19/h3-4,7-8,10,12-14,23-25H,5,20H2,1-2H3,(H3,19,21,22)/t10?,12-,13+,14+,17-/m0/s1
• InChIKey: MZGBWDWILYRXCN-DPXZBDEUSA-N
• XLogP: -1.31
• TPSA: 203.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.42
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 [(3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 164823810) is [(3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

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

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

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

The InChIKey is MZGBWDWILYRXCN-DPXZBDEUSA-N. The full InChI is InChI=1S/C17H24N6O5/c1-8(2)12(20)16(26)27-5-10-13(24)14(25)17(6-18,28-10)11-4-3-9(23-11)15(21)22-7-19/h3-4,7-8,10,12-14,23-25H,5,20H2,1-2H3,(H3,19,21,22)/t10?,12-,13+,14+,17-/m0/s1.

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

[(3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 392.42 g/mol, XLogP of -1.31, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 164823810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).