copper bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate)

C34H54CuN12O8 — CID 67545899

About copper bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate)

copper bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate) (PubChem CID 67545899) has the molecular formula C34H54CuN12O8 and a molecular weight of 822.43 g/mol. Its IUPAC name is copper bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate).

Molecular Properties

• Compound Name: copper bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate)
• PubChem CID: 67545899
• Molecular Formula: C34H54CuN12O8
• Molecular Weight: 822.43 g/mol
• Exact Mass: 821.35
• IUPAC Name: copper bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate)
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)[O-].NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)[O-].[Cu+2]
• InChI: InChI=1S/2C17H28N6O4.Cu/c2*18-6-2-1-4-13(17(26)27)22-16(25)14(8-11-9-19-10-21-11)23-15(24)12-5-3-7-20-12;/h2*9-10,12-14,20H,1-8,18H2,(H,19,21)(H,22,25)(H,23,24)(H,26,27);/q;;+2/p-2/t2*12-,13-,14-;/m00./s1
• InChIKey: LRZLCRYJYFSEQL-DATPOZBVSA-L
• XLogP: -4.90
• TPSA: 330.12 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.43
LogP ≤ 5	-4.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate)?

The IUPAC name of copper bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate) (CID 67545899) is copper bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate).

What is the SMILES notation for copper bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate)?

The canonical SMILES for copper bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate) is NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)[O-].NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)[O-].[Cu+2].

What is the InChIKey of copper bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate)?

The InChIKey is LRZLCRYJYFSEQL-DATPOZBVSA-L. The full InChI is InChI=1S/2C17H28N6O4.Cu/c2*18-6-2-1-4-13(17(26)27)22-16(25)14(8-11-9-19-10-21-11)23-15(24)12-5-3-7-20-12;/h2*9-10,12-14,20H,1-8,18H2,(H,19,21)(H,22,25)(H,23,24)(H,26,27);/q;;+2/p-2/t2*12-,13-,14-;/m00./s1.

What are the key properties of copper bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate)?

copper bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate) has a molecular weight of 822.43 g/mol, XLogP of -4.90, 22 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for copper bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate) is sourced from PubChem (CID 67545899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).