2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese

C22H31MnN3O6-2 — CID 155766813

About 2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese

2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese (PubChem CID 155766813) has the molecular formula C22H31MnN3O6-2 and a molecular weight of 488.44 g/mol. Its IUPAC name is 2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese
• PubChem CID: 155766813
• Molecular Formula: C22H31MnN3O6-2
• Molecular Weight: 488.44 g/mol
• Exact Mass: 488.16
• IUPAC Name: 2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese
• SMILES: [CH2-]OC(=O)CN(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)O[CH2-])Cc1ncccc1CC.[Mn]
• InChI: InChI=1S/C22H31N3O6.Mn/c1-4-16-8-7-11-23-17(16)12-24(14-21(28)30-2)18-9-5-6-10-19(18)25(13-20(26)27)15-22(29)31-3;/h7-8,11,18-19H,2-6,9-10,12-15H2,1H3,(H,26,27);/q-2;/t18-,19?;/m0./s1
• InChIKey: KLUYVLFXESWDNQ-HMEPSURWSA-N
• XLogP: 1.81
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.44
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese?

The IUPAC name of 2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese (CID 155766813) is 2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese.

What is the SMILES notation for 2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese?

The canonical SMILES for 2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese is [CH2-]OC(=O)CN(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)O[CH2-])Cc1ncccc1CC.[Mn].

What is the InChIKey of 2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese?

The InChIKey is KLUYVLFXESWDNQ-HMEPSURWSA-N. The full InChI is InChI=1S/C22H31N3O6.Mn/c1-4-16-8-7-11-23-17(16)12-24(14-21(28)30-2)18-9-5-6-10-19(18)25(13-20(26)27)15-22(29)31-3;/h7-8,11,18-19H,2-6,9-10,12-15H2,1H3,(H,26,27);/q-2;/t18-,19?;/m0./s1.

What are the key properties of 2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese?

2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese has a molecular weight of 488.44 g/mol, XLogP of 1.81, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese is sourced from PubChem (CID 155766813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).