[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate

C122H155N14O36S2+3 — CID 158766683

IUPAC[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate
SMILESCC(=O)C1=CN([C@@H]2O[C@H](COC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)C=CC1.CC(=O)C1=CN([C@@H]2O[C@H](COC(=O)[C@@H](N)Cc3ccccc3)[C@@H](O)[C@H]2O)C=CC1.CC(=O)c1ccc[n+]([C@@H]2O[C@H](COC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c1.CC(=O)c1ccc[n+]([C@@H]2O[C@H](COC(=O)[C@@H](N)Cc3ccccc3)[C@@H](O)[C@H]2O)c1.CSCC[C@H](N)C(=O)OC[C@H]1O[C@@H](N2C=CCC(C(C)=O)=C2)[C@H](O)[C@@H]1O.CSCC[C@H](N)C(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(C)=O)c2)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H27N3O6.C23H26N3O6.C21H26N2O6.C21H25N2O6.C17H26N2O6S.C17H25N2O6S/c2*1-13(27)14-5-4-8-26(11-14)22-21(29)20(28)19(32-22)12-31-23(30)17(24)9-15-10-25-18-7-3-2-6-16(15)18;2*1-13(24)15-8-5-9-23(11-15)20-19(26)18(25)17(29-20)12-28-21(27)16(22)10-14-6-3-2-4-7-14;2*1-10(20)11-4-3-6-19(8-11)16-15(22)14(21)13(25-16)9-24-17(23)12(18)5-7-26-2/h2-4,6-8,10-11,17,19-22,25,28-29H,5,9,12,24H2,1H3;2-8,10-11,17,19-22,25,28-29H,9,12,24H2,1H3;2-7,9,11,16-20,25-26H,8,10,12,22H2,1H3;2-9,11,16-20,25-26H,10,12,22H2,1H3;3,6,8,12-16,21-22H,4-5,7,9,18H2,1-2H3;3-4,6,8,12-16,21-22H,5,7,9,18H2,1-2H3/q;+1;;+1;;+1/t2*17-,19+,20+,21+,22+;2*16-,17+,18+,19+,20+;2*12-,13+,14+,15+,16+/m000000/s1
InChIKeyIPISOUIUROADCW-JDHLUPCISA-N
MW2457.78 g/mol
LogP0.43
Rot. Bonds44

About [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate

[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 158766683) has the molecular formula C122H155N14O36S2+3 and a molecular weight of 2457.78 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate
PubChem CID158766683
Molecular FormulaC122H155N14O36S2+3
Molecular Weight2457.78 g/mol
Exact Mass2456.02
IUPAC Name[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate
SMILESCC(=O)C1=CN([C@@H]2O[C@H](COC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)C=CC1.CC(=O)C1=CN([C@@H]2O[C@H](COC(=O)[C@@H](N)Cc3ccccc3)[C@@H](O)[C@H]2O)C=CC1.CC(=O)c1ccc[n+]([C@@H]2O[C@H](COC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c1.CC(=O)c1ccc[n+]([C@@H]2O[C@H](COC(=O)[C@@H](N)Cc3ccccc3)[C@@H](O)[C@H]2O)c1.CSCC[C@H](N)C(=O)OC[C@H]1O[C@@H](N2C=CCC(C(C)=O)=C2)[C@H](O)[C@@H]1O.CSCC[C@H](N)C(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(C)=O)c2)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H27N3O6.C23H26N3O6.C21H26N2O6.C21H25N2O6.C17H26N2O6S.C17H25N2O6S/c2*1-13(27)14-5-4-8-26(11-14)22-21(29)20(28)19(32-22)12-31-23(30)17(24)9-15-10-25-18-7-3-2-6-16(15)18;2*1-13(24)15-8-5-9-23(11-15)20-19(26)18(25)17(29-20)12-28-21(27)16(22)10-14-6-3-2-4-7-14;2*1-10(20)11-4-3-6-19(8-11)16-15(22)14(21)13(25-16)9-24-17(23)12(18)5-7-26-2/h2-4,6-8,10-11,17,19-22,25,28-29H,5,9,12,24H2,1H3;2-8,10-11,17,19-22,25,28-29H,9,12,24H2,1H3;2-7,9,11,16-20,25-26H,8,10,12,22H2,1H3;2-9,11,16-20,25-26H,10,12,22H2,1H3;3,6,8,12-16,21-22H,4-5,7,9,18H2,1-2H3;3-4,6,8,12-16,21-22H,5,7,9,18H2,1-2H3/q;+1;;+1;;+1/t2*17-,19+,20+,21+,22+;2*16-,17+,18+,19+,20+;2*12-,13+,14+,15+,16+/m000000/s1
InChIKeyIPISOUIUROADCW-JDHLUPCISA-N
XLogP0.43
TPSA767.42 Ų
H-Bond Donors20
H-Bond Acceptors47
Rotatable Bonds44
Heavy Atoms174
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002457.78
LogP ≤ 50.43
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate (CID 158766683) is [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate is CC(=O)C1=CN([C@@H]2O[C@H](COC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)C=CC1.CC(=O)C1=CN([C@@H]2O[C@H](COC(=O)[C@@H](N)Cc3ccccc3)[C@@H](O)[C@H]2O)C=CC1.CC(=O)c1ccc[n+]([C@@H]2O[C@H](COC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c1.CC(=O)c1ccc[n+]([C@@H]2O[C@H](COC(=O)[C@@H](N)Cc3ccccc3)[C@@H](O)[C@H]2O)c1.CSCC[C@H](N)C(=O)OC[C@H]1O[C@@H](N2C=CCC(C(C)=O)=C2)[C@H](O)[C@@H]1O.CSCC[C@H](N)C(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(C)=O)c2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is IPISOUIUROADCW-JDHLUPCISA-N. The full InChI is InChI=1S/C23H27N3O6.C23H26N3O6.C21H26N2O6.C21H25N2O6.C17H26N2O6S.C17H25N2O6S/c2*1-13(27)14-5-4-8-26(11-14)22-21(29)20(28)19(32-22)12-31-23(30)17(24)9-15-10-25-18-7-3-2-6-16(15)18;2*1-13(24)15-8-5-9-23(11-15)20-19(26)18(25)17(29-20)12-28-21(27)16(22)10-14-6-3-2-4-7-14;2*1-10(20)11-4-3-6-19(8-11)16-15(22)14(21)13(25-16)9-24-17(23)12(18)5-7-26-2/h2-4,6-8,10-11,17,19-22,25,28-29H,5,9,12,24H2,1H3;2-8,10-11,17,19-22,25,28-29H,9,12,24H2,1H3;2-7,9,11,16-20,25-26H,8,10,12,22H2,1H3;2-9,11,16-20,25-26H,10,12,22H2,1H3;3,6,8,12-16,21-22H,4-5,7,9,18H2,1-2H3;3-4,6,8,12-16,21-22H,5,7,9,18H2,1-2H3/q;+1;;+1;;+1/t2*17-,19+,20+,21+,22+;2*16-,17+,18+,19+,20+;2*12-,13+,14+,15+,16+/m000000/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate?
[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 2457.78 g/mol, XLogP of 0.43, 44 rotatable bonds, 20 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 158766683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).