magnesium 3-[(3R,4R,8Z,14Z,16S,19Z,21S,22S)-11,16-diethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid

C35H40MgN4O5-2 — CID 139592101

About magnesium 3-[(3R,4R,8Z,14Z,16S,19Z,21S,22S)-11,16-diethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid

magnesium 3-[(3R,4R,8Z,14Z,16S,19Z,21S,22S)-11,16-diethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid (PubChem CID 139592101) has the molecular formula C35H40MgN4O5-2 and a molecular weight of 621.03 g/mol. Its IUPAC name is magnesium 3-[(3R,4R,8Z,14Z,16S,19Z,21S,22S)-11,16-diethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid.

Molecular Properties

• Compound Name: magnesium 3-[(3R,4R,8Z,14Z,16S,19Z,21S,22S)-11,16-diethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid
• PubChem CID: 139592101
• Molecular Formula: C35H40MgN4O5-2
• Molecular Weight: 621.03 g/mol
• Exact Mass: 620.29
• IUPAC Name: magnesium 3-[(3R,4R,8Z,14Z,16S,19Z,21S,22S)-11,16-diethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid
• SMILES: CCc1c2[n-]c(c1C)/C=C1\[N-]C(=C(C)[C@@H]1CC)/C=C1\[N-]C(C3=c4[n-]/c(c(C)c4[C@H](O)[C@@H]3C(=O)OC)=C\2)[C@@H](CCC(=O)O)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C35H40N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h12-14,17,19,21,31-32,34,42H,8-11H2,1-7H3,(H,40,41);/q-4;+2/b24-12-,25-14-,26-13-;/t17-,19-,21-,31+,32?,34-;/m0./s1
• InChIKey: CYRPZXSSVKRHQO-MEEVJEBNSA-N
• XLogP: 4.01
• TPSA: 140.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.03
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of magnesium 3-[(3R,4R,8Z,14Z,16S,19Z,21S,22S)-11,16-diethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid?

The IUPAC name of magnesium 3-[(3R,4R,8Z,14Z,16S,19Z,21S,22S)-11,16-diethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid (CID 139592101) is magnesium 3-[(3R,4R,8Z,14Z,16S,19Z,21S,22S)-11,16-diethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid.

What is the SMILES notation for magnesium 3-[(3R,4R,8Z,14Z,16S,19Z,21S,22S)-11,16-diethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid?

The canonical SMILES for magnesium 3-[(3R,4R,8Z,14Z,16S,19Z,21S,22S)-11,16-diethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid is CCc1c2[n-]c(c1C)/C=C1\[N-]C(=C(C)[C@@H]1CC)/C=C1\[N-]C(C3=c4[n-]/c(c(C)c4[C@H](O)[C@@H]3C(=O)OC)=C\2)[C@@H](CCC(=O)O)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium 3-[(3R,4R,8Z,14Z,16S,19Z,21S,22S)-11,16-diethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid?

The InChIKey is CYRPZXSSVKRHQO-MEEVJEBNSA-N. The full InChI is InChI=1S/C35H40N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h12-14,17,19,21,31-32,34,42H,8-11H2,1-7H3,(H,40,41);/q-4;+2/b24-12-,25-14-,26-13-;/t17-,19-,21-,31+,32?,34-;/m0./s1.

What are the key properties of magnesium 3-[(3R,4R,8Z,14Z,16S,19Z,21S,22S)-11,16-diethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid?

magnesium 3-[(3R,4R,8Z,14Z,16S,19Z,21S,22S)-11,16-diethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid has a molecular weight of 621.03 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium 3-[(3R,4R,8Z,14Z,16S,19Z,21S,22S)-11,16-diethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid is sourced from PubChem (CID 139592101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).