[(2R,3S,4R,5R)-5-[5-[N-(acetyloxymethoxycarbonyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate

C25H34N6O10 — CID 174139705

About [(2R,3S,4R,5R)-5-[5-[N-(acetyloxymethoxycarbonyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate

[(2R,3S,4R,5R)-5-[5-[N-(acetyloxymethoxycarbonyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate (PubChem CID 174139705) has the molecular formula C25H34N6O10 and a molecular weight of 578.58 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[5-[N-(acetyloxymethoxycarbonyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[5-[N-(acetyloxymethoxycarbonyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate
• PubChem CID: 174139705
• Molecular Formula: C25H34N6O10
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.23
• IUPAC Name: [(2R,3S,4R,5R)-5-[5-[N-(acetyloxymethoxycarbonyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate
• SMILES: [H]/N=C/N=C(\NC(=O)OCOC(C)=O)c1ccc([C@]2(C#N)O[C@H](COC(=O)[C@@H](N)C(C)(C)C)[C@@H](OC(=O)CC)[C@H]2O)[nH]1
• InChI: InChI=1S/C25H34N6O10/c1-6-17(33)40-18-15(9-37-22(35)19(28)24(3,4)5)41-25(10-26,20(18)34)16-8-7-14(30-16)21(29-11-27)31-23(36)39-12-38-13(2)32/h7-8,11,15,18-20,30,34H,6,9,12,28H2,1-5H3,(H2,27,29,31,36)/t15-,18-,19-,20-,25+/m1/s1
• InChIKey: FGFUSKZLANQOAP-VHLYYLGCSA-N
• XLogP: 0.33
• TPSA: 248.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	0.33
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': 'het-C-het_not_in_ring', '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-[5-[N-(acetyloxymethoxycarbonyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate?

The IUPAC name of [(2R,3S,4R,5R)-5-[5-[N-(acetyloxymethoxycarbonyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate (CID 174139705) is [(2R,3S,4R,5R)-5-[5-[N-(acetyloxymethoxycarbonyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate.

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

The canonical SMILES for [(2R,3S,4R,5R)-5-[5-[N-(acetyloxymethoxycarbonyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate is [H]/N=C/N=C(\NC(=O)OCOC(C)=O)c1ccc([C@]2(C#N)O[C@H](COC(=O)[C@@H](N)C(C)(C)C)[C@@H](OC(=O)CC)[C@H]2O)[nH]1.

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

The InChIKey is FGFUSKZLANQOAP-VHLYYLGCSA-N. The full InChI is InChI=1S/C25H34N6O10/c1-6-17(33)40-18-15(9-37-22(35)19(28)24(3,4)5)41-25(10-26,20(18)34)16-8-7-14(30-16)21(29-11-27)31-23(36)39-12-38-13(2)32/h7-8,11,15,18-20,30,34H,6,9,12,28H2,1-5H3,(H2,27,29,31,36)/t15-,18-,19-,20-,25+/m1/s1.

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

[(2R,3S,4R,5R)-5-[5-[N-(acetyloxymethoxycarbonyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate has a molecular weight of 578.58 g/mol, XLogP of 0.33, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[5-[N-(acetyloxymethoxycarbonyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate is sourced from PubChem (CID 174139705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).