2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese

C21H29MnN3O7-2 — CID 155766829

IUPAC2-[[(2S)-2-[[5-(hydroxymethyl)-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-])Cc1ccc(CO)cn1.[Mn]
InChIInChI=1S/C21H29N3O7.Mn/c1-30-20(28)12-23(10-16-8-7-15(14-25)9-22-16)17-5-3-4-6-18(17)24(11-19(26)27)13-21(29)31-2;/h7-9,17-18,25H,1-6,10-14H2,(H,26,27);/q-2;/t17-,18?;/m0./s1
InChIKeyFCNGMLQNKDKRNR-OQICONIUSA-N
MW490.42 g/mol
LogP0.74
Rot. Bonds11

About 2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese

2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese (PubChem CID 155766829) has the molecular formula C21H29MnN3O7-2 and a molecular weight of 490.42 g/mol. Its IUPAC name is 2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese.

Molecular Properties

Compound Name2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese
PubChem CID155766829
Molecular FormulaC21H29MnN3O7-2
Molecular Weight490.42 g/mol
Exact Mass490.14
IUPAC Name2-[[(2S)-2-[[5-(hydroxymethyl)-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-])Cc1ccc(CO)cn1.[Mn]
InChIInChI=1S/C21H29N3O7.Mn/c1-30-20(28)12-23(10-16-8-7-15(14-25)9-22-16)17-5-3-4-6-18(17)24(11-19(26)27)13-21(29)31-2;/h7-9,17-18,25H,1-6,10-14H2,(H,26,27);/q-2;/t17-,18?;/m0./s1
InChIKeyFCNGMLQNKDKRNR-OQICONIUSA-N
XLogP0.74
TPSA129.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese with MolForge

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Related Compounds

2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-(hydroxymethyl)-2-pyridinyl]methyl]amino]acetic acid;manganese(2+)
CID 145758537
2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[3-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;manganese(2+)
CID 155766802
6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid;manganese
CID 155766806
2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese
CID 155766813
2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;manganese(2+)
CID 155766823
manganese;2-[(2-methanidyloxy-2-oxoethyl)-[(2S)-2-[(2-methanidyloxy-2-oxoethyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]cyclohexyl]amino]acetic acid
CID 155766838
2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;manganese(2+)
CID 155766851
2-[[(2S)-2-[(3-hydroxy-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese
CID 155766855
2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid
CID 155766830

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese?
The IUPAC name of 2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese (CID 155766829) is 2-[[(2S)-2-[[5-(hydroxymethyl)-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-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese?
The canonical SMILES for 2-[[(2S)-2-[[5-(hydroxymethyl)-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-])Cc1ccc(CO)cn1.[Mn].
What is the InChIKey of 2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese?
The InChIKey is FCNGMLQNKDKRNR-OQICONIUSA-N. The full InChI is InChI=1S/C21H29N3O7.Mn/c1-30-20(28)12-23(10-16-8-7-15(14-25)9-22-16)17-5-3-4-6-18(17)24(11-19(26)27)13-21(29)31-2;/h7-9,17-18,25H,1-6,10-14H2,(H,26,27);/q-2;/t17-,18?;/m0./s1.
What are the key properties of 2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese?
2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese has a molecular weight of 490.42 g/mol, XLogP of 0.74, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese is sourced from PubChem (CID 155766829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).