(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-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbanide

C51H59F5N6O18 — CID 163491874

IUPAC(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-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbanide
SMILESCCOc1c(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)CCOCCOCCOCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)c1.[CH3-]
InChIInChI=1S/C50H55F5N6O18.CH3/c1-4-76-48-28(23-56)29(57)22-33(60-36(64)21-26-20-27(71-2)6-8-31(26)72-3)61(48)24-25-5-7-32(77-50-45(68)43(66)44(67)47(79-50)49(69)70)30(19-25)59-35(63)9-12-58-34(62)10-13-73-15-17-75-18-16-74-14-11-37(65)78-46-41(54)39(52)38(51)40(53)42(46)55;/h5-8,19-20,22,43-45,47,50,66-68H,4,9-18,21,24H2,1-3H3,(H5,57,58,59,60,62,63,64,69,70);1H3/q;-1/p+1/t43-,44-,45+,47-,50+;/m0./s1
InChIKeyCNIGMYPTXIIQGE-SSGJRUOCSA-O
MW1139.05 g/mol
LogP2.37
Rot. Bonds29

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-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbanide

(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-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbanide (PubChem CID 163491874) has the molecular formula C51H59F5N6O18 and a molecular weight of 1139.05 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-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbanide.

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-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbanide
PubChem CID163491874
Molecular FormulaC51H59F5N6O18
Molecular Weight1139.05 g/mol
Exact Mass1138.38
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-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbanide
SMILESCCOc1c(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)CCOCCOCCOCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)c1.[CH3-]
InChIInChI=1S/C50H55F5N6O18.CH3/c1-4-76-48-28(23-56)29(57)22-33(60-36(64)21-26-20-27(71-2)6-8-31(26)72-3)61(48)24-25-5-7-32(77-50-45(68)43(66)44(67)47(79-50)49(69)70)30(19-25)59-35(63)9-12-58-34(62)10-13-73-15-17-75-18-16-74-14-11-37(65)78-46-41(54)39(52)38(51)40(53)42(46)55;/h5-8,19-20,22,43-45,47,50,66-68H,4,9-18,21,24H2,1-3H3,(H5,57,58,59,60,62,63,64,69,70);1H3/q;-1/p+1/t43-,44-,45+,47-,50+;/m0./s1
InChIKeyCNIGMYPTXIIQGE-SSGJRUOCSA-O
XLogP2.37
TPSA339.12 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.05
LogP ≤ 52.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (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-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbanide with MolForge

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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-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbanide?
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-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbanide (CID 163491874) 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-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbanide.
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-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbanide?
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-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbanide 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)CCOCCOCCOCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)c1.[CH3-].
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-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbanide?
The InChIKey is CNIGMYPTXIIQGE-SSGJRUOCSA-O. The full InChI is InChI=1S/C50H55F5N6O18.CH3/c1-4-76-48-28(23-56)29(57)22-33(60-36(64)21-26-20-27(71-2)6-8-31(26)72-3)61(48)24-25-5-7-32(77-50-45(68)43(66)44(67)47(79-50)49(69)70)30(19-25)59-35(63)9-12-58-34(62)10-13-73-15-17-75-18-16-74-14-11-37(65)78-46-41(54)39(52)38(51)40(53)42(46)55;/h5-8,19-20,22,43-45,47,50,66-68H,4,9-18,21,24H2,1-3H3,(H5,57,58,59,60,62,63,64,69,70);1H3/q;-1/p+1/t43-,44-,45+,47-,50+;/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-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbanide?
(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-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbanide has a molecular weight of 1139.05 g/mol, XLogP of 2.37, 29 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-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbanide is sourced from PubChem (CID 163491874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).