(2R,4S,5S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S)-2-amino-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide;tert-butyl N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate;dichloromethane;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide;dihydrochloride

C91H156Cl4N8O32 — CID 157171145

About (2R,4S,5S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S)-2-amino-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide;tert-butyl N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate;dichloromethane;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide;dihydrochloride

(2R,4S,5S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S)-2-amino-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide;tert-butyl N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate;dichloromethane;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide;dihydrochloride (PubChem CID 157171145) has the molecular formula C91H156Cl4N8O32 and a molecular weight of 2016.08 g/mol. Its IUPAC name is (2R,4S,5S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S)-2-amino-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide;tert-butyl N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate;dichloromethane;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide;dihydrochloride.

Molecular Properties

• Compound Name: (2R,4S,5S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S)-2-amino-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide;tert-butyl N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate;dichloromethane;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide;dihydrochloride
• PubChem CID: 157171145
• Molecular Formula: C91H156Cl4N8O32
• Molecular Weight: 2016.08 g/mol
• Exact Mass: 2012.96
• IUPAC Name: (2R,4S,5S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S)-2-amino-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide;tert-butyl N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate;dichloromethane;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide;dihydrochloride
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@@H](C)C(=O)NC1[C@H](O)OC(CO)[C@@H](O)[C@H]1O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O.C[C@H](N)C(=O)NC1[C@H](O)OC(CO)[C@@H](O)[C@H]1O.C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1[C@H](O)OC(CO)[C@@H](O)[C@H]1O.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.Cl.ClCCl.NC1[C@H](O)OC(CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C31H48N2O7.C22H32O2.C14H26N2O8.C9H18N2O6.C8H15NO4.C6H13NO5.CH2Cl2.2ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(35)32-24(2)30(38)33-27-29(37)28(36)25(23-34)40-31(27)39;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-6(15-13(22)24-14(2,3)4)11(20)16-8-10(19)9(18)7(5-17)23-12(8)21;1-3(10)8(15)11-5-7(14)6(13)4(2-12)17-9(5)16;1-5(6(10)11)9-7(12)13-8(2,3)4;7-3-5(10)4(9)2(1-8)12-6(3)11;2-1-3;;/h4-5,7-8,10-11,13-14,16-17,19-20,24-25,27-29,31,34,36-37,39H,3,6,9,12,15,18,21-23H2,1-2H3,(H,32,35)(H,33,38);3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24);6-10,12,17-19,21H,5H2,1-4H3,(H,15,22)(H,16,20);3-7,9,12-14,16H,2,10H2,1H3,(H,11,15);5H,1-4H3,(H,9,12)(H,10,11);2-6,8-11H,1,7H2;1H2;2*1H/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-;4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;;;;;;;/t24-,25?,27?,28+,29-,31+;;6-,7?,8?,9+,10-,12+;3-,4?,5?,6+,7-,9+;5-;2?,3?,4-,5+,6-;;;/m0.0001.../s1
• InChIKey: WSYIJAOZQRYAEK-KWYAOXFKSA-N
• XLogP: 3.49
• TPSA: 680.30 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 32
• Rotatable Bonds: 42
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2016.08
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S)-2-amino-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide;tert-butyl N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate;dichloromethane;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide;dihydrochloride?

The IUPAC name of (2R,4S,5S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S)-2-amino-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide;tert-butyl N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate;dichloromethane;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide;dihydrochloride (CID 157171145) is (2R,4S,5S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S)-2-amino-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide;tert-butyl N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate;dichloromethane;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide;dihydrochloride.

What is the SMILES notation for (2R,4S,5S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S)-2-amino-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide;tert-butyl N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate;dichloromethane;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide;dihydrochloride?

The canonical SMILES for (2R,4S,5S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S)-2-amino-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide;tert-butyl N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate;dichloromethane;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide;dihydrochloride is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@@H](C)C(=O)NC1[C@H](O)OC(CO)[C@@H](O)[C@H]1O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O.C[C@H](N)C(=O)NC1[C@H](O)OC(CO)[C@@H](O)[C@H]1O.C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1[C@H](O)OC(CO)[C@@H](O)[C@H]1O.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.Cl.ClCCl.NC1[C@H](O)OC(CO)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,4S,5S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S)-2-amino-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide;tert-butyl N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate;dichloromethane;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide;dihydrochloride?

The InChIKey is WSYIJAOZQRYAEK-KWYAOXFKSA-N. The full InChI is InChI=1S/C31H48N2O7.C22H32O2.C14H26N2O8.C9H18N2O6.C8H15NO4.C6H13NO5.CH2Cl2.2ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(35)32-24(2)30(38)33-27-29(37)28(36)25(23-34)40-31(27)39;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-6(15-13(22)24-14(2,3)4)11(20)16-8-10(19)9(18)7(5-17)23-12(8)21;1-3(10)8(15)11-5-7(14)6(13)4(2-12)17-9(5)16;1-5(6(10)11)9-7(12)13-8(2,3)4;7-3-5(10)4(9)2(1-8)12-6(3)11;2-1-3;;/h4-5,7-8,10-11,13-14,16-17,19-20,24-25,27-29,31,34,36-37,39H,3,6,9,12,15,18,21-23H2,1-2H3,(H,32,35)(H,33,38);3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24);6-10,12,17-19,21H,5H2,1-4H3,(H,15,22)(H,16,20);3-7,9,12-14,16H,2,10H2,1H3,(H,11,15);5H,1-4H3,(H,9,12)(H,10,11);2-6,8-11H,1,7H2;1H2;2*1H/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-;4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;;;;;;;/t24-,25?,27?,28+,29-,31+;;6-,7?,8?,9+,10-,12+;3-,4?,5?,6+,7-,9+;5-;2?,3?,4-,5+,6-;;;/m0.0001.../s1.

What are the key properties of (2R,4S,5S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S)-2-amino-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide;tert-butyl N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate;dichloromethane;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide;dihydrochloride?

(2R,4S,5S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S)-2-amino-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide;tert-butyl N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate;dichloromethane;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide;dihydrochloride has a molecular weight of 2016.08 g/mol, XLogP of 3.49, 42 rotatable bonds, 26 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S)-2-amino-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide;tert-butyl N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate;dichloromethane;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide;dihydrochloride is sourced from PubChem (CID 157171145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).