[C-[5-[(2R,3R,4S,5R)-5-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-2-cyano-4-(2-cyclohexylacetyl)oxy-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]carbamoyloxymethyl 2,2-dimethylpropanoate

C36H46N6O10 — CID 174029853

About [C-[5-[(2R,3R,4S,5R)-5-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-2-cyano-4-(2-cyclohexylacetyl)oxy-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]carbamoyloxymethyl 2,2-dimethylpropanoate

[C-[5-[(2R,3R,4S,5R)-5-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-2-cyano-4-(2-cyclohexylacetyl)oxy-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]carbamoyloxymethyl 2,2-dimethylpropanoate (PubChem CID 174029853) has the molecular formula C36H46N6O10 and a molecular weight of 722.80 g/mol. Its IUPAC name is [C-[5-[(2R,3R,4S,5R)-5-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-2-cyano-4-(2-cyclohexylacetyl)oxy-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]carbamoyloxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [C-[5-[(2R,3R,4S,5R)-5-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-2-cyano-4-(2-cyclohexylacetyl)oxy-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]carbamoyloxymethyl 2,2-dimethylpropanoate
• PubChem CID: 174029853
• Molecular Formula: C36H46N6O10
• Molecular Weight: 722.80 g/mol
• Exact Mass: 722.33
• IUPAC Name: [C-[5-[(2R,3R,4S,5R)-5-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-2-cyano-4-(2-cyclohexylacetyl)oxy-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]carbamoyloxymethyl 2,2-dimethylpropanoate
• SMILES: [H]/N=C/N=C(\NC(=O)OCOC(=O)C(C)(C)C)c1ccc([C@]2(C#N)O[C@H](COC(=O)[C@@H](N)Cc3ccccc3)[C@@H](OC(=O)CC3CCCCC3)[C@H]2O)[nH]1
• InChI: InChI=1S/C36H46N6O10/c1-35(2,3)33(46)49-21-50-34(47)42-31(40-20-38)25-14-15-27(41-25)36(19-37)30(44)29(51-28(43)17-23-12-8-5-9-13-23)26(52-36)18-48-32(45)24(39)16-22-10-6-4-7-11-22/h4,6-7,10-11,14-15,20,23-24,26,29-30,41,44H,5,8-9,12-13,16-18,21,39H2,1-3H3,(H2,38,40,42,47)/t24-,26+,29+,30+,36-/m0/s1
• InChIKey: JCNARSPDEJGBGZ-XUSHRATJSA-N
• XLogP: 3.12
• TPSA: 248.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.80
LogP ≤ 5	3.12
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 [C-[5-[(2R,3R,4S,5R)-5-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-2-cyano-4-(2-cyclohexylacetyl)oxy-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]carbamoyloxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [C-[5-[(2R,3R,4S,5R)-5-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-2-cyano-4-(2-cyclohexylacetyl)oxy-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]carbamoyloxymethyl 2,2-dimethylpropanoate (CID 174029853) is [C-[5-[(2R,3R,4S,5R)-5-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-2-cyano-4-(2-cyclohexylacetyl)oxy-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]carbamoyloxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [C-[5-[(2R,3R,4S,5R)-5-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-2-cyano-4-(2-cyclohexylacetyl)oxy-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]carbamoyloxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [C-[5-[(2R,3R,4S,5R)-5-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-2-cyano-4-(2-cyclohexylacetyl)oxy-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]carbamoyloxymethyl 2,2-dimethylpropanoate is [H]/N=C/N=C(\NC(=O)OCOC(=O)C(C)(C)C)c1ccc([C@]2(C#N)O[C@H](COC(=O)[C@@H](N)Cc3ccccc3)[C@@H](OC(=O)CC3CCCCC3)[C@H]2O)[nH]1.

What is the InChIKey of [C-[5-[(2R,3R,4S,5R)-5-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-2-cyano-4-(2-cyclohexylacetyl)oxy-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]carbamoyloxymethyl 2,2-dimethylpropanoate?

The InChIKey is JCNARSPDEJGBGZ-XUSHRATJSA-N. The full InChI is InChI=1S/C36H46N6O10/c1-35(2,3)33(46)49-21-50-34(47)42-31(40-20-38)25-14-15-27(41-25)36(19-37)30(44)29(51-28(43)17-23-12-8-5-9-13-23)26(52-36)18-48-32(45)24(39)16-22-10-6-4-7-11-22/h4,6-7,10-11,14-15,20,23-24,26,29-30,41,44H,5,8-9,12-13,16-18,21,39H2,1-3H3,(H2,38,40,42,47)/t24-,26+,29+,30+,36-/m0/s1.

What are the key properties of [C-[5-[(2R,3R,4S,5R)-5-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-2-cyano-4-(2-cyclohexylacetyl)oxy-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]carbamoyloxymethyl 2,2-dimethylpropanoate?

[C-[5-[(2R,3R,4S,5R)-5-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-2-cyano-4-(2-cyclohexylacetyl)oxy-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]carbamoyloxymethyl 2,2-dimethylpropanoate has a molecular weight of 722.80 g/mol, XLogP of 3.12, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [C-[5-[(2R,3R,4S,5R)-5-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-2-cyano-4-(2-cyclohexylacetyl)oxy-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]carbamoyloxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 174029853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).