6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid;manganese

C21H27MnN3O8-2 — CID 155766806

IUPAC6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid;manganese
SMILES[CH2-]OC(=O)CN(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)O[CH2-])Cc1ccc(C(=O)O)cn1.[Mn]
InChIInChI=1S/C21H27N3O8.Mn/c1-31-19(27)12-23(10-15-8-7-14(9-22-15)21(29)30)16-5-3-4-6-17(16)24(11-18(25)26)13-20(28)32-2;/h7-9,16-17H,1-6,10-13H2,(H,25,26)(H,29,30);/q-2;/t16-,17?;/m0./s1
InChIKeyRWJINPMSYPTYKS-KHTASDDNSA-N
MW504.40 g/mol
LogP0.95
Rot. Bonds11

About 6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid;manganese

6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid;manganese (PubChem CID 155766806) has the molecular formula C21H27MnN3O8-2 and a molecular weight of 504.40 g/mol. Its IUPAC name is 6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid;manganese.

Molecular Properties

Compound Name6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid;manganese
PubChem CID155766806
Molecular FormulaC21H27MnN3O8-2
Molecular Weight504.40 g/mol
Exact Mass504.12
IUPAC Name6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid;manganese
SMILES[CH2-]OC(=O)CN(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)O[CH2-])Cc1ccc(C(=O)O)cn1.[Mn]
InChIInChI=1S/C21H27N3O8.Mn/c1-31-19(27)12-23(10-15-8-7-14(9-22-15)21(29)30)16-5-3-4-6-17(16)24(11-18(25)26)13-20(28)32-2;/h7-9,16-17H,1-6,10-13H2,(H,25,26)(H,29,30);/q-2;/t16-,17?;/m0./s1
InChIKeyRWJINPMSYPTYKS-KHTASDDNSA-N
XLogP0.95
TPSA146.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.40
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid;manganese with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Carbon monoxide;dipyridin-2-ylmethanediol;methanol;nickel(2+);pyridine-2,5-dicarboxylate
CID 139197177
Oxidanium;dipyridin-2-ylmethanediol;nickel(2+);pyridine-2,5-dicarboxylate;dihydrate
CID 168354100
6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carboxylic acid
CID 126596590
6-[[[(1S)-2-[bis(2-butoxy-2-oxoethyl)amino]cyclohexyl]-(2-butoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid
CID 126596725
6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carboxylic acid;manganese(2+)
CID 145758506
2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]acetic acid;manganese(2+)
CID 145758526
2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese
CID 155766829
manganese;2-[(2-methanidyloxy-2-oxoethyl)-[(2S)-2-[(2-methanidyloxy-2-oxoethyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]cyclohexyl]amino]acetic acid
CID 155766838
6-[[[(1S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid
CID 155766807

Frequently Asked Questions

What is the IUPAC name of 6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid;manganese?
The IUPAC name of 6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid;manganese (CID 155766806) is 6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid;manganese.
What is the SMILES notation for 6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid;manganese?
The canonical SMILES for 6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid;manganese is [CH2-]OC(=O)CN(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)O[CH2-])Cc1ccc(C(=O)O)cn1.[Mn].
What is the InChIKey of 6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid;manganese?
The InChIKey is RWJINPMSYPTYKS-KHTASDDNSA-N. The full InChI is InChI=1S/C21H27N3O8.Mn/c1-31-19(27)12-23(10-15-8-7-14(9-22-15)21(29)30)16-5-3-4-6-17(16)24(11-18(25)26)13-20(28)32-2;/h7-9,16-17H,1-6,10-13H2,(H,25,26)(H,29,30);/q-2;/t16-,17?;/m0./s1.
What are the key properties of 6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid;manganese?
6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid;manganese has a molecular weight of 504.40 g/mol, XLogP of 0.95, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid;manganese is sourced from PubChem (CID 155766806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).