(2S,3S,4S,5R,6S)-6-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C48H58N7O18+ — CID 161081777

About (2S,3S,4S,5R,6S)-6-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 161081777) has the molecular formula C48H58N7O18+ and a molecular weight of 1021.02 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 161081777
• Molecular Formula: C48H58N7O18+
• Molecular Weight: 1021.02 g/mol
• Exact Mass: 1020.38
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCOc1c(C#N)c(N)cc(NC(=O)Cc2cc(OC)ccc2OC)[n+]1Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCOCCOCCOCCN2C(=O)C3=C(C3)C2=O)c1
• InChI: InChI=1S/C48H57N7O18/c1-4-71-46-31(24-49)32(50)23-36(53-39(58)21-27-20-28(66-2)6-8-34(27)67-3)55(46)25-26-5-7-35(72-48-42(61)40(59)41(60)43(73-48)47(64)65)33(19-26)52-38(57)9-11-51-37(56)10-13-68-15-17-70-18-16-69-14-12-54-44(62)29-22-30(29)45(54)63/h5-8,19-20,23,40-43,48,59-61H,4,9-18,21-22,25H2,1-3H3,(H5,50,51,52,53,56,57,58,64,65)/p+1/t40-,41-,42+,43-,48+/m0/s1
• InChIKey: NXUQZWUDVITGGD-NDIKXVFWSA-O
• XLogP: -0.70
• TPSA: 350.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.02
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 161081777) is (2S,3S,4S,5R,6S)-6-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCOc1c(C#N)c(N)cc(NC(=O)Cc2cc(OC)ccc2OC)[n+]1Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCOCCOCCOCCN2C(=O)C3=C(C3)C2=O)c1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is NXUQZWUDVITGGD-NDIKXVFWSA-O. The full InChI is InChI=1S/C48H57N7O18/c1-4-71-46-31(24-49)32(50)23-36(53-39(58)21-27-20-28(66-2)6-8-34(27)67-3)55(46)25-26-5-7-35(72-48-42(61)40(59)41(60)43(73-48)47(64)65)33(19-26)52-38(57)9-11-51-37(56)10-13-68-15-17-70-18-16-69-14-12-54-44(62)29-22-30(29)45(54)63/h5-8,19-20,23,40-43,48,59-61H,4,9-18,21-22,25H2,1-3H3,(H5,50,51,52,53,56,57,58,64,65)/p+1/t40-,41-,42+,43-,48+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1021.02 g/mol, XLogP of -0.70, 28 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 161081777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).