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

C20H27MnN3O7-2 — CID 155766855

IUPAC2-[[(2S)-2-[(3-hydroxy-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-])Cc1ncccc1O.[Mn]
InChIInChI=1S/C20H27N3O7.Mn/c1-29-19(27)12-22(10-14-17(24)8-5-9-21-14)15-6-3-4-7-16(15)23(11-18(25)26)13-20(28)30-2;/h5,8-9,15-16,24H,1-4,6-7,10-13H2,(H,25,26);/q-2;/t15-,16?;/m0./s1
InChIKeyPRKYFCLFKGQXHZ-VPVGQWTESA-N
MW476.39 g/mol
LogP0.95
Rot. Bonds10

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

2-[[(2S)-2-[(3-hydroxy-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese (PubChem CID 155766855) has the molecular formula C20H27MnN3O7-2 and a molecular weight of 476.39 g/mol. Its IUPAC name is 2-[[(2S)-2-[(3-hydroxy-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese.

Molecular Properties

Compound Name2-[[(2S)-2-[(3-hydroxy-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese
PubChem CID155766855
Molecular FormulaC20H27MnN3O7-2
Molecular Weight476.39 g/mol
Exact Mass476.12
IUPAC Name2-[[(2S)-2-[(3-hydroxy-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-])Cc1ncccc1O.[Mn]
InChIInChI=1S/C20H27N3O7.Mn/c1-29-19(27)12-22(10-14-17(24)8-5-9-21-14)15-6-3-4-7-16(15)23(11-18(25)26)13-20(28)30-2;/h5,8-9,15-16,24H,1-4,6-7,10-13H2,(H,25,26);/q-2;/t15-,16?;/m0./s1
InChIKeyPRKYFCLFKGQXHZ-VPVGQWTESA-N
XLogP0.95
TPSA129.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.39
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(3-hydroxy-2-pyridinyl)methyl]amino]acetic acid;manganese(2+)
CID 145758515
2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese
CID 155766829
2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(3-propan-2-yloxy-2-pyridinyl)methyl]amino]acetic acid;manganese(2+)
CID 155766831
manganese;2-[(2-methanidyloxy-2-oxoethyl)-[(2S)-2-[(2-methanidyloxy-2-oxoethyl)-[(3-phenylmethoxy-2-pyridinyl)methyl]amino]cyclohexyl]amino]acetic acid
CID 155766853
2-[[(2S)-2-[(3-hydroxy-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid
CID 147128310

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(3-hydroxy-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-hydroxy-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese (CID 155766855) is 2-[[(2S)-2-[(3-hydroxy-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-hydroxy-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-hydroxy-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-])Cc1ncccc1O.[Mn].
What is the InChIKey of 2-[[(2S)-2-[(3-hydroxy-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese?
The InChIKey is PRKYFCLFKGQXHZ-VPVGQWTESA-N. The full InChI is InChI=1S/C20H27N3O7.Mn/c1-29-19(27)12-22(10-14-17(24)8-5-9-21-14)15-6-3-4-7-16(15)23(11-18(25)26)13-20(28)30-2;/h5,8-9,15-16,24H,1-4,6-7,10-13H2,(H,25,26);/q-2;/t15-,16?;/m0./s1.
What are the key properties of 2-[[(2S)-2-[(3-hydroxy-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese?
2-[[(2S)-2-[(3-hydroxy-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese has a molecular weight of 476.39 g/mol, XLogP of 0.95, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(3-hydroxy-2-pyridinyl)methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese is sourced from PubChem (CID 155766855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).