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

C34H54MnN12O8 — CID 69104695

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

bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate);manganese(2+) (PubChem CID 69104695) has the molecular formula C34H54MnN12O8 and a molecular weight of 813.82 g/mol. Its IUPAC name is bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate);manganese(2+).

Molecular Properties

• Compound Name: bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate);manganese(2+)
• PubChem CID: 69104695
• Molecular Formula: C34H54MnN12O8
• Molecular Weight: 813.82 g/mol
• Exact Mass: 813.36
• IUPAC Name: bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate);manganese(2+)
• 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-].[Mn+2]
• InChI: InChI=1S/2C17H28N6O4.Mn/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: LMDLHACIRHHLRQ-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	813.82
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 bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate);manganese(2+)?

The IUPAC name of bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate);manganese(2+) (CID 69104695) is bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate);manganese(2+).

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

The canonical SMILES for bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate);manganese(2+) 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-].[Mn+2].

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

The InChIKey is LMDLHACIRHHLRQ-DATPOZBVSA-L. The full InChI is InChI=1S/2C17H28N6O4.Mn/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 bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate);manganese(2+)?

bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate);manganese(2+) has a molecular weight of 813.82 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 bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate);manganese(2+) is sourced from PubChem (CID 69104695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).