4-(aminomethyl)-2-methyl-5-(2-methylpropoxymethyl)pyridin-3-ol;1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl 3-methylbutanoate;2-methylpropyl (2R)-2-acetamido-3-sulfanylpropanoate;2-methylpropyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;2-methylpropyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;2-methylpropyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate

C99H161N5O17S3 — CID 161135816

About 4-(aminomethyl)-2-methyl-5-(2-methylpropoxymethyl)pyridin-3-ol;1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl 3-methylbutanoate;2-methylpropyl (2R)-2-acetamido-3-sulfanylpropanoate;2-methylpropyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;2-methylpropyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;2-methylpropyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate

4-(aminomethyl)-2-methyl-5-(2-methylpropoxymethyl)pyridin-3-ol;1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl 3-methylbutanoate;2-methylpropyl (2R)-2-acetamido-3-sulfanylpropanoate;2-methylpropyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;2-methylpropyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;2-methylpropyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate (PubChem CID 161135816) has the molecular formula C99H161N5O17S3 and a molecular weight of 1789.60 g/mol. Its IUPAC name is 4-(aminomethyl)-2-methyl-5-(2-methylpropoxymethyl)pyridin-3-ol;1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl 3-methylbutanoate;2-methylpropyl (2R)-2-acetamido-3-sulfanylpropanoate;2-methylpropyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;2-methylpropyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;2-methylpropyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate.

Molecular Properties

• Compound Name: 4-(aminomethyl)-2-methyl-5-(2-methylpropoxymethyl)pyridin-3-ol;1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl 3-methylbutanoate;2-methylpropyl (2R)-2-acetamido-3-sulfanylpropanoate;2-methylpropyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;2-methylpropyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;2-methylpropyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate
• PubChem CID: 161135816
• Molecular Formula: C99H161N5O17S3
• Molecular Weight: 1789.60 g/mol
• Exact Mass: 1788.10
• IUPAC Name: 4-(aminomethyl)-2-methyl-5-(2-methylpropoxymethyl)pyridin-3-ol;1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl 3-methylbutanoate;2-methylpropyl (2R)-2-acetamido-3-sulfanylpropanoate;2-methylpropyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;2-methylpropyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;2-methylpropyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate
• SMILES: CC(=O)N[C@@H](CS)C(=O)OCC(C)C.CC(C)COC(=O)CCCC[C@]1(C)CCSS1.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(C)C.Cc1ncc(CO)c(CNC(=O)OC(C)OC(=O)CC(C)C)c1O.Cc1ncc(COCC(C)C)c(CN)c1O
• InChI: InChI=1S/C25H38O2.C24H38O2.C16H24N2O6.C13H24O2S2.C12H20N2O2.C9H17NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(26)27-23-24(2)3;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(25)26-22-23(2)3;1-9(2)5-14(20)23-11(4)24-16(22)18-7-13-12(8-19)6-17-10(3)15(13)21;1-11(2)10-15-12(14)6-4-5-7-13(3)8-9-16-17-13;1-8(2)6-16-7-10-5-14-9(3)12(15)11(10)4-13;1-6(2)4-13-9(12)8(5-14)10-7(3)11/h5-6,8-9,11-12,14-15,17-18,20-21,24H,4,7,10,13,16,19,22-23H2,1-3H3;5-6,8-9,11-12,14-15,17-18,23H,4,7,10,13,16,19-22H2,1-3H3;6,9,11,19,21H,5,7-8H2,1-4H3,(H,18,22);11H,4-10H2,1-3H3;5,8,15H,4,6-7,13H2,1-3H3;6,8,14H,4-5H2,1-3H3,(H,10,11)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-;6-5-,9-8-,12-11-,15-14-,18-17-;;;;/t;;;13-;;8-/m...1.0/s1
• InChIKey: UMTXHXLQJMPRFA-SCBSNLHISA-N
• XLogP: 22.77
• TPSA: 320.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 54
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1789.60
LogP ≤ 5	22.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-methyl-5-(2-methylpropoxymethyl)pyridin-3-ol;1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl 3-methylbutanoate;2-methylpropyl (2R)-2-acetamido-3-sulfanylpropanoate;2-methylpropyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;2-methylpropyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;2-methylpropyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate?

The IUPAC name of 4-(aminomethyl)-2-methyl-5-(2-methylpropoxymethyl)pyridin-3-ol;1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl 3-methylbutanoate;2-methylpropyl (2R)-2-acetamido-3-sulfanylpropanoate;2-methylpropyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;2-methylpropyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;2-methylpropyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate (CID 161135816) is 4-(aminomethyl)-2-methyl-5-(2-methylpropoxymethyl)pyridin-3-ol;1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl 3-methylbutanoate;2-methylpropyl (2R)-2-acetamido-3-sulfanylpropanoate;2-methylpropyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;2-methylpropyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;2-methylpropyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate.

What is the SMILES notation for 4-(aminomethyl)-2-methyl-5-(2-methylpropoxymethyl)pyridin-3-ol;1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl 3-methylbutanoate;2-methylpropyl (2R)-2-acetamido-3-sulfanylpropanoate;2-methylpropyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;2-methylpropyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;2-methylpropyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate?

The canonical SMILES for 4-(aminomethyl)-2-methyl-5-(2-methylpropoxymethyl)pyridin-3-ol;1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl 3-methylbutanoate;2-methylpropyl (2R)-2-acetamido-3-sulfanylpropanoate;2-methylpropyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;2-methylpropyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;2-methylpropyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate is CC(=O)N[C@@H](CS)C(=O)OCC(C)C.CC(C)COC(=O)CCCC[C@]1(C)CCSS1.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(C)C.Cc1ncc(CO)c(CNC(=O)OC(C)OC(=O)CC(C)C)c1O.Cc1ncc(COCC(C)C)c(CN)c1O.

What is the InChIKey of 4-(aminomethyl)-2-methyl-5-(2-methylpropoxymethyl)pyridin-3-ol;1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl 3-methylbutanoate;2-methylpropyl (2R)-2-acetamido-3-sulfanylpropanoate;2-methylpropyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;2-methylpropyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;2-methylpropyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate?

The InChIKey is UMTXHXLQJMPRFA-SCBSNLHISA-N. The full InChI is InChI=1S/C25H38O2.C24H38O2.C16H24N2O6.C13H24O2S2.C12H20N2O2.C9H17NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(26)27-23-24(2)3;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(25)26-22-23(2)3;1-9(2)5-14(20)23-11(4)24-16(22)18-7-13-12(8-19)6-17-10(3)15(13)21;1-11(2)10-15-12(14)6-4-5-7-13(3)8-9-16-17-13;1-8(2)6-16-7-10-5-14-9(3)12(15)11(10)4-13;1-6(2)4-13-9(12)8(5-14)10-7(3)11/h5-6,8-9,11-12,14-15,17-18,20-21,24H,4,7,10,13,16,19,22-23H2,1-3H3;5-6,8-9,11-12,14-15,17-18,23H,4,7,10,13,16,19-22H2,1-3H3;6,9,11,19,21H,5,7-8H2,1-4H3,(H,18,22);11H,4-10H2,1-3H3;5,8,15H,4,6-7,13H2,1-3H3;6,8,14H,4-5H2,1-3H3,(H,10,11)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-;6-5-,9-8-,12-11-,15-14-,18-17-;;;;/t;;;13-;;8-/m...1.0/s1.

What are the key properties of 4-(aminomethyl)-2-methyl-5-(2-methylpropoxymethyl)pyridin-3-ol;1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl 3-methylbutanoate;2-methylpropyl (2R)-2-acetamido-3-sulfanylpropanoate;2-methylpropyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;2-methylpropyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;2-methylpropyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate?

4-(aminomethyl)-2-methyl-5-(2-methylpropoxymethyl)pyridin-3-ol;1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl 3-methylbutanoate;2-methylpropyl (2R)-2-acetamido-3-sulfanylpropanoate;2-methylpropyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;2-methylpropyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;2-methylpropyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate has a molecular weight of 1789.60 g/mol, XLogP of 22.77, 54 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-2-methyl-5-(2-methylpropoxymethyl)pyridin-3-ol;1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl 3-methylbutanoate;2-methylpropyl (2R)-2-acetamido-3-sulfanylpropanoate;2-methylpropyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;2-methylpropyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;2-methylpropyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate is sourced from PubChem (CID 161135816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).