[(2R,3S,4R,5S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate

C26H41N5O6 — CID 170282048

About [(2R,3S,4R,5S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate

[(2R,3S,4R,5S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate (PubChem CID 170282048) has the molecular formula C26H41N5O6 and a molecular weight of 519.64 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate
• PubChem CID: 170282048
• Molecular Formula: C26H41N5O6
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.31
• IUPAC Name: [(2R,3S,4R,5S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate
• SMILES: [H]/N=C/N=C(\N)c1ccc([C@]2(C)O[C@H](COC(=O)CC3CCCCC3)[C@@H](OC(=O)[C@@H](N)C(C)(C)C)[C@H]2O)[nH]1
• InChI: InChI=1S/C26H41N5O6/c1-25(2,3)21(28)24(34)36-20-17(13-35-19(32)12-15-8-6-5-7-9-15)37-26(4,22(20)33)18-11-10-16(31-18)23(29)30-14-27/h10-11,14-15,17,20-22,31,33H,5-9,12-13,28H2,1-4H3,(H3,27,29,30)/t17-,20-,21-,22-,26+/m1/s1
• InChIKey: YWRWGESJJTUDEG-GYPUHBRYSA-N
• XLogP: 2.10
• TPSA: 186.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	5
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 [(2R,3S,4R,5S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate?

The IUPAC name of [(2R,3S,4R,5S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate (CID 170282048) is [(2R,3S,4R,5S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate.

What is the SMILES notation for [(2R,3S,4R,5S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate?

The canonical SMILES for [(2R,3S,4R,5S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate is [H]/N=C/N=C(\N)c1ccc([C@]2(C)O[C@H](COC(=O)CC3CCCCC3)[C@@H](OC(=O)[C@@H](N)C(C)(C)C)[C@H]2O)[nH]1.

What is the InChIKey of [(2R,3S,4R,5S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate?

The InChIKey is YWRWGESJJTUDEG-GYPUHBRYSA-N. The full InChI is InChI=1S/C26H41N5O6/c1-25(2,3)21(28)24(34)36-20-17(13-35-19(32)12-15-8-6-5-7-9-15)37-26(4,22(20)33)18-11-10-16(31-18)23(29)30-14-27/h10-11,14-15,17,20-22,31,33H,5-9,12-13,28H2,1-4H3,(H3,27,29,30)/t17-,20-,21-,22-,26+/m1/s1.

What are the key properties of [(2R,3S,4R,5S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate?

[(2R,3S,4R,5S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate has a molecular weight of 519.64 g/mol, XLogP of 2.10, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate is sourced from PubChem (CID 170282048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).