magnesium 3-[(9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-25-aza-7,23,24-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid

C35H33MgN4O6- — CID 172675442

About magnesium 3-[(9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-25-aza-7,23,24-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid

magnesium 3-[(9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-25-aza-7,23,24-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid (PubChem CID 172675442) has the molecular formula C35H33MgN4O6- and a molecular weight of 629.98 g/mol. Its IUPAC name is magnesium 3-[(9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-25-aza-7,23,24-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid.

Molecular Properties

• Compound Name: magnesium 3-[(9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-25-aza-7,23,24-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid
• PubChem CID: 172675442
• Molecular Formula: C35H33MgN4O6-
• Molecular Weight: 629.98 g/mol
• Exact Mass: 629.23
• IUPAC Name: magnesium 3-[(9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-25-aza-7,23,24-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid
• SMILES: C=Cc1c2[n-]c(c1C)/C=C1\[N-]C(C3=C(C(=O)OC)C(=O)c4c3[n-]c(c4C)/C=c3\[nH]/c(c(C=O)c3CC)=C\2)[C@@H](CCC(=O)O)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C35H36N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20,32H,1,8-10H2,2-6H3,(H5,36,37,38,39,40,41,42,43,44);/q;+2/p-3/t16-,20-,32?;/m0./s1
• InChIKey: OJQAAPOPTUPUGF-AIFOOEBESA-K
• XLogP: 3.19
• TPSA: 155.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.98
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium 3-[(9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-25-aza-7,23,24-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid?

The IUPAC name of magnesium 3-[(9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-25-aza-7,23,24-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid (CID 172675442) is magnesium 3-[(9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-25-aza-7,23,24-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid.

What is the SMILES notation for magnesium 3-[(9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-25-aza-7,23,24-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid?

The canonical SMILES for magnesium 3-[(9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-25-aza-7,23,24-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid is C=Cc1c2[n-]c(c1C)/C=C1\[N-]C(C3=C(C(=O)OC)C(=O)c4c3[n-]c(c4C)/C=c3\[nH]/c(c(C=O)c3CC)=C\2)[C@@H](CCC(=O)O)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium 3-[(9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-25-aza-7,23,24-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid?

The InChIKey is OJQAAPOPTUPUGF-AIFOOEBESA-K. The full InChI is InChI=1S/C35H36N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20,32H,1,8-10H2,2-6H3,(H5,36,37,38,39,40,41,42,43,44);/q;+2/p-3/t16-,20-,32?;/m0./s1.

What are the key properties of magnesium 3-[(9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-25-aza-7,23,24-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid?

magnesium 3-[(9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-25-aza-7,23,24-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid has a molecular weight of 629.98 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium 3-[(9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-25-aza-7,23,24-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid is sourced from PubChem (CID 172675442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).