acetic acid;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(3-hex-5-enyl-2-oxoazetidin-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(hydroxymethyl)oct-7-enoylamino]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;2-(hydroxymethyl)oct-7-enoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;palladium;sulfane

C115H165N13O29PdS — CID 158699944

About acetic acid;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(3-hex-5-enyl-2-oxoazetidin-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(hydroxymethyl)oct-7-enoylamino]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;2-(hydroxymethyl)oct-7-enoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;palladium;sulfane

acetic acid;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(3-hex-5-enyl-2-oxoazetidin-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(hydroxymethyl)oct-7-enoylamino]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;2-(hydroxymethyl)oct-7-enoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;palladium;sulfane (PubChem CID 158699944) has the molecular formula C115H165N13O29PdS and a molecular weight of 2332.13 g/mol. Its IUPAC name is acetic acid;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(3-hex-5-enyl-2-oxoazetidin-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(hydroxymethyl)oct-7-enoylamino]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;2-(hydroxymethyl)oct-7-enoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;palladium;sulfane.

Molecular Properties

• Compound Name: acetic acid;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(3-hex-5-enyl-2-oxoazetidin-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(hydroxymethyl)oct-7-enoylamino]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;2-(hydroxymethyl)oct-7-enoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;palladium;sulfane
• PubChem CID: 158699944
• Molecular Formula: C115H165N13O29PdS
• Molecular Weight: 2332.13 g/mol
• Exact Mass: 2330.06
• IUPAC Name: acetic acid;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(3-hex-5-enyl-2-oxoazetidin-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(hydroxymethyl)oct-7-enoylamino]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;2-(hydroxymethyl)oct-7-enoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;palladium;sulfane
• SMILES: C=CCCCCC(CO)C(=O)N[C@@H](CC(=O)OCC)c1ccc(OC)nc1.C=CCCCCC(CO)C(=O)O.C=CCCCCC1CN([C@@H](CC(=O)OCC)c2ccc(OC)nc2)C1=O.CC(=O)O.CC(=O)O.CCOC(=O)C[C@@H](c1ccc(OC)nc1)N1CC(CCCCC(C)=O)C1=O.CCOC(=O)C[C@H](N)c1ccc(OC)nc1.COc1ccc([C@H](CC(=O)O)N2CC(CCCCc3ccc4c(n3)CCCC4)C2=O)cn1.Nc1ncccc1C=O.S.[Pd]
• InChI: InChI=1S/C25H31N3O4.C20H28N2O5.C20H30N2O5.C20H28N2O4.C11H16N2O3.C9H16O3.C6H6N2O.2C2H4O2.Pd.H2S/c1-32-23-13-11-18(15-26-23)22(14-24(29)30)28-16-19(25(28)31)7-2-4-8-20-12-10-17-6-3-5-9-21(17)27-20;1-4-27-19(24)11-17(15-9-10-18(26-3)21-12-15)22-13-16(20(22)25)8-6-5-7-14(2)23;1-4-6-7-8-9-16(14-23)20(25)22-17(12-19(24)27-5-2)15-10-11-18(26-3)21-13-15;1-4-6-7-8-9-16-14-22(20(16)24)17(12-19(23)26-5-2)15-10-11-18(25-3)21-13-15;1-3-16-11(14)6-9(12)8-4-5-10(15-2)13-7-8;1-2-3-4-5-6-8(7-10)9(11)12;7-6-5(4-9)2-1-3-8-6;2*1-2(3)4;;/h10-13,15,19,22H,2-9,14,16H2,1H3,(H,29,30);9-10,12,16-17H,4-8,11,13H2,1-3H3;4,10-11,13,16-17,23H,1,5-9,12,14H2,2-3H3,(H,22,25);4,10-11,13,16-17H,1,5-9,12,14H2,2-3H3;4-5,7,9H,3,6,12H2,1-2H3;2,8,10H,1,3-7H2,(H,11,12);1-4H,(H2,7,8);2*1H3,(H,3,4);;1H2/t19?,22-;3*16?,17-;9-;;;;;;/m00000....../s1
• InChIKey: LNENTTODXDSYJK-JTIIHDDSSA-N
• XLogP: 15.53
• TPSA: 607.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 34
• Rotatable Bonds: 58
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2332.13
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(3-hex-5-enyl-2-oxoazetidin-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(hydroxymethyl)oct-7-enoylamino]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;2-(hydroxymethyl)oct-7-enoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;palladium;sulfane?

The IUPAC name of acetic acid;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(3-hex-5-enyl-2-oxoazetidin-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(hydroxymethyl)oct-7-enoylamino]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;2-(hydroxymethyl)oct-7-enoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;palladium;sulfane (CID 158699944) is acetic acid;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(3-hex-5-enyl-2-oxoazetidin-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(hydroxymethyl)oct-7-enoylamino]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;2-(hydroxymethyl)oct-7-enoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;palladium;sulfane.

What is the SMILES notation for acetic acid;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(3-hex-5-enyl-2-oxoazetidin-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(hydroxymethyl)oct-7-enoylamino]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;2-(hydroxymethyl)oct-7-enoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;palladium;sulfane?

The canonical SMILES for acetic acid;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(3-hex-5-enyl-2-oxoazetidin-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(hydroxymethyl)oct-7-enoylamino]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;2-(hydroxymethyl)oct-7-enoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;palladium;sulfane is C=CCCCCC(CO)C(=O)N[C@@H](CC(=O)OCC)c1ccc(OC)nc1.C=CCCCCC(CO)C(=O)O.C=CCCCCC1CN([C@@H](CC(=O)OCC)c2ccc(OC)nc2)C1=O.CC(=O)O.CC(=O)O.CCOC(=O)C[C@@H](c1ccc(OC)nc1)N1CC(CCCCC(C)=O)C1=O.CCOC(=O)C[C@H](N)c1ccc(OC)nc1.COc1ccc([C@H](CC(=O)O)N2CC(CCCCc3ccc4c(n3)CCCC4)C2=O)cn1.Nc1ncccc1C=O.S.[Pd].

What is the InChIKey of acetic acid;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(3-hex-5-enyl-2-oxoazetidin-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(hydroxymethyl)oct-7-enoylamino]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;2-(hydroxymethyl)oct-7-enoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;palladium;sulfane?

The InChIKey is LNENTTODXDSYJK-JTIIHDDSSA-N. The full InChI is InChI=1S/C25H31N3O4.C20H28N2O5.C20H30N2O5.C20H28N2O4.C11H16N2O3.C9H16O3.C6H6N2O.2C2H4O2.Pd.H2S/c1-32-23-13-11-18(15-26-23)22(14-24(29)30)28-16-19(25(28)31)7-2-4-8-20-12-10-17-6-3-5-9-21(17)27-20;1-4-27-19(24)11-17(15-9-10-18(26-3)21-12-15)22-13-16(20(22)25)8-6-5-7-14(2)23;1-4-6-7-8-9-16(14-23)20(25)22-17(12-19(24)27-5-2)15-10-11-18(26-3)21-13-15;1-4-6-7-8-9-16-14-22(20(16)24)17(12-19(23)26-5-2)15-10-11-18(25-3)21-13-15;1-3-16-11(14)6-9(12)8-4-5-10(15-2)13-7-8;1-2-3-4-5-6-8(7-10)9(11)12;7-6-5(4-9)2-1-3-8-6;2*1-2(3)4;;/h10-13,15,19,22H,2-9,14,16H2,1H3,(H,29,30);9-10,12,16-17H,4-8,11,13H2,1-3H3;4,10-11,13,16-17,23H,1,5-9,12,14H2,2-3H3,(H,22,25);4,10-11,13,16-17H,1,5-9,12,14H2,2-3H3;4-5,7,9H,3,6,12H2,1-2H3;2,8,10H,1,3-7H2,(H,11,12);1-4H,(H2,7,8);2*1H3,(H,3,4);;1H2/t19?,22-;3*16?,17-;9-;;;;;;/m00000....../s1.

What are the key properties of acetic acid;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(3-hex-5-enyl-2-oxoazetidin-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(hydroxymethyl)oct-7-enoylamino]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;2-(hydroxymethyl)oct-7-enoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;palladium;sulfane?

acetic acid;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(3-hex-5-enyl-2-oxoazetidin-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(hydroxymethyl)oct-7-enoylamino]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;2-(hydroxymethyl)oct-7-enoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;palladium;sulfane has a molecular weight of 2332.13 g/mol, XLogP of 15.53, 58 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(3-hex-5-enyl-2-oxoazetidin-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(hydroxymethyl)oct-7-enoylamino]-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-(5-oxohexyl)azetidin-1-yl]propanoate;2-(hydroxymethyl)oct-7-enoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;palladium;sulfane is sourced from PubChem (CID 158699944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).