copper;octakis(2-aminoacetic acid);bis((2S)-2-amino-4-methylpentanoic acid);tetrakis((2S)-2-aminopropanoic acid);bis((2R)-2-amino-3-sulfanylpropanoate)

C46H106CuN16O32S2 — CID 173087541

About copper;octakis(2-aminoacetic acid);bis((2S)-2-amino-4-methylpentanoic acid);tetrakis((2S)-2-aminopropanoic acid);bis((2R)-2-amino-3-sulfanylpropanoate)

copper;octakis(2-aminoacetic acid);bis((2S)-2-amino-4-methylpentanoic acid);tetrakis((2S)-2-aminopropanoic acid);bis((2R)-2-amino-3-sulfanylpropanoate) (PubChem CID 173087541) has the molecular formula C46H106CuN16O32S2 and a molecular weight of 1523.11 g/mol. Its IUPAC name is copper;octakis(2-aminoacetic acid);bis((2S)-2-amino-4-methylpentanoic acid);tetrakis((2S)-2-aminopropanoic acid);bis((2R)-2-amino-3-sulfanylpropanoate).

Molecular Properties

• Compound Name: copper;octakis(2-aminoacetic acid);bis((2S)-2-amino-4-methylpentanoic acid);tetrakis((2S)-2-aminopropanoic acid);bis((2R)-2-amino-3-sulfanylpropanoate)
• PubChem CID: 173087541
• Molecular Formula: C46H106CuN16O32S2
• Molecular Weight: 1523.11 g/mol
• Exact Mass: 1521.59
• IUPAC Name: copper;octakis(2-aminoacetic acid);bis((2S)-2-amino-4-methylpentanoic acid);tetrakis((2S)-2-aminopropanoic acid);bis((2R)-2-amino-3-sulfanylpropanoate)
• SMILES: CC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.C[C@H](N)C(=O)O.C[C@H](N)C(=O)O.C[C@H](N)C(=O)O.C[C@H](N)C(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.N[C@@H](CS)C(=O)[O-].N[C@@H](CS)C(=O)[O-].[Cu+2]
• InChI: InChI=1S/2C6H13NO2.2C3H7NO2S.4C3H7NO2.8C2H5NO2.Cu/c2*1-4(2)3-5(7)6(8)9;2*4-2(1-7)3(5)6;4*1-2(4)3(5)6;8*3-1-2(4)5;/h2*4-5H,3,7H2,1-2H3,(H,8,9);2*2,7H,1,4H2,(H,5,6);4*2H,4H2,1H3,(H,5,6);8*1,3H2,(H,4,5);/q;;;;;;;;;;;;;;;;+2/p-2/t2*5-;6*2-;;;;;;;;;/m00000000........./s1
• InChIKey: UIGJTJUKOUVYKC-AUPNIQRHSA-L
• XLogP: -13.22
• TPSA: 1018.78 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 36
• Rotatable Bonds: 22
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1523.11
LogP ≤ 5	-13.22
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper;octakis(2-aminoacetic acid);bis((2S)-2-amino-4-methylpentanoic acid);tetrakis((2S)-2-aminopropanoic acid);bis((2R)-2-amino-3-sulfanylpropanoate)?

The IUPAC name of copper;octakis(2-aminoacetic acid);bis((2S)-2-amino-4-methylpentanoic acid);tetrakis((2S)-2-aminopropanoic acid);bis((2R)-2-amino-3-sulfanylpropanoate) (CID 173087541) is copper;octakis(2-aminoacetic acid);bis((2S)-2-amino-4-methylpentanoic acid);tetrakis((2S)-2-aminopropanoic acid);bis((2R)-2-amino-3-sulfanylpropanoate).

What is the SMILES notation for copper;octakis(2-aminoacetic acid);bis((2S)-2-amino-4-methylpentanoic acid);tetrakis((2S)-2-aminopropanoic acid);bis((2R)-2-amino-3-sulfanylpropanoate)?

The canonical SMILES for copper;octakis(2-aminoacetic acid);bis((2S)-2-amino-4-methylpentanoic acid);tetrakis((2S)-2-aminopropanoic acid);bis((2R)-2-amino-3-sulfanylpropanoate) is CC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.C[C@H](N)C(=O)O.C[C@H](N)C(=O)O.C[C@H](N)C(=O)O.C[C@H](N)C(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.N[C@@H](CS)C(=O)[O-].N[C@@H](CS)C(=O)[O-].[Cu+2].

What is the InChIKey of copper;octakis(2-aminoacetic acid);bis((2S)-2-amino-4-methylpentanoic acid);tetrakis((2S)-2-aminopropanoic acid);bis((2R)-2-amino-3-sulfanylpropanoate)?

The InChIKey is UIGJTJUKOUVYKC-AUPNIQRHSA-L. The full InChI is InChI=1S/2C6H13NO2.2C3H7NO2S.4C3H7NO2.8C2H5NO2.Cu/c2*1-4(2)3-5(7)6(8)9;2*4-2(1-7)3(5)6;4*1-2(4)3(5)6;8*3-1-2(4)5;/h2*4-5H,3,7H2,1-2H3,(H,8,9);2*2,7H,1,4H2,(H,5,6);4*2H,4H2,1H3,(H,5,6);8*1,3H2,(H,4,5);/q;;;;;;;;;;;;;;;;+2/p-2/t2*5-;6*2-;;;;;;;;;/m00000000........./s1.

What are the key properties of copper;octakis(2-aminoacetic acid);bis((2S)-2-amino-4-methylpentanoic acid);tetrakis((2S)-2-aminopropanoic acid);bis((2R)-2-amino-3-sulfanylpropanoate)?

copper;octakis(2-aminoacetic acid);bis((2S)-2-amino-4-methylpentanoic acid);tetrakis((2S)-2-aminopropanoic acid);bis((2R)-2-amino-3-sulfanylpropanoate) has a molecular weight of 1523.11 g/mol, XLogP of -13.22, 22 rotatable bonds, 32 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for copper;octakis(2-aminoacetic acid);bis((2S)-2-amino-4-methylpentanoic acid);tetrakis((2S)-2-aminopropanoic acid);bis((2R)-2-amino-3-sulfanylpropanoate) is sourced from PubChem (CID 173087541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).