copper (3R,21S,22S)-22-(2-carboxyethyl)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylic acid

C34H32CuN4O5 — CID 163342955

About copper (3R,21S,22S)-22-(2-carboxyethyl)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylic acid

copper (3R,21S,22S)-22-(2-carboxyethyl)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylic acid (PubChem CID 163342955) has the molecular formula C34H32CuN4O5 and a molecular weight of 640.20 g/mol. Its IUPAC name is copper (3R,21S,22S)-22-(2-carboxyethyl)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylic acid.

Molecular Properties

• Compound Name: copper (3R,21S,22S)-22-(2-carboxyethyl)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylic acid
• PubChem CID: 163342955
• Molecular Formula: C34H32CuN4O5
• Molecular Weight: 640.20 g/mol
• Exact Mass: 639.17
• IUPAC Name: copper (3R,21S,22S)-22-(2-carboxyethyl)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylic acid
• SMILES: C=Cc1c(C)c2cc3nc(c4c5[n-]c(cc6nc(cc1[n-]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C.[Cu+2]
• InChI: InChI=1S/C34H34N4O5.Cu/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21;/h7,11-13,16,20,30H,1,8-10H2,2-6H3,(H4,35,36,37,38,39,40,41,42,43);/q;+2/p-2/t16-,20-,30+;/m0./s1
• InChIKey: LNTVLOFIFZNUQY-CAEBZRDNSA-L
• XLogP: 6.29
• TPSA: 145.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.20
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper (3R,21S,22S)-22-(2-carboxyethyl)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylic acid?

The IUPAC name of copper (3R,21S,22S)-22-(2-carboxyethyl)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylic acid (CID 163342955) is copper (3R,21S,22S)-22-(2-carboxyethyl)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylic acid.

What is the SMILES notation for copper (3R,21S,22S)-22-(2-carboxyethyl)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylic acid?

The canonical SMILES for copper (3R,21S,22S)-22-(2-carboxyethyl)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylic acid is C=Cc1c(C)c2cc3nc(c4c5[n-]c(cc6nc(cc1[n-]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C.[Cu+2].

What is the InChIKey of copper (3R,21S,22S)-22-(2-carboxyethyl)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylic acid?

The InChIKey is LNTVLOFIFZNUQY-CAEBZRDNSA-L. The full InChI is InChI=1S/C34H34N4O5.Cu/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21;/h7,11-13,16,20,30H,1,8-10H2,2-6H3,(H4,35,36,37,38,39,40,41,42,43);/q;+2/p-2/t16-,20-,30+;/m0./s1.

What are the key properties of copper (3R,21S,22S)-22-(2-carboxyethyl)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylic acid?

copper (3R,21S,22S)-22-(2-carboxyethyl)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylic acid has a molecular weight of 640.20 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for copper (3R,21S,22S)-22-(2-carboxyethyl)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylic acid is sourced from PubChem (CID 163342955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).