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

C27H33MnN3O7-2 — CID 155766853

IUPACmanganese;2-[(2-methanidyloxy-2-oxoethyl)-[(2S)-2-[(2-methanidyloxy-2-oxoethyl)-[(3-phenylmethoxy-2-pyridinyl)methyl]amino]cyclohexyl]amino]acetic acid
SMILES[CH2-]OC(=O)CN(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)O[CH2-])Cc1ncccc1OCc1ccccc1.[Mn]
InChIInChI=1S/C27H33N3O7.Mn/c1-35-26(33)17-29(15-21-24(13-8-14-28-21)37-19-20-9-4-3-5-10-20)22-11-6-7-12-23(22)30(16-25(31)32)18-27(34)36-2;/h3-5,8-10,13-14,22-23H,1-2,6-7,11-12,15-19H2,(H,31,32);/q-2;/t22-,23?;/m0./s1
InChIKeySFCKGCJIEMVLSB-OSMMWLIYSA-N
MW566.51 g/mol
LogP2.83
Rot. Bonds13

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

manganese;2-[(2-methanidyloxy-2-oxoethyl)-[(2S)-2-[(2-methanidyloxy-2-oxoethyl)-[(3-phenylmethoxy-2-pyridinyl)methyl]amino]cyclohexyl]amino]acetic acid (PubChem CID 155766853) has the molecular formula C27H33MnN3O7-2 and a molecular weight of 566.51 g/mol. Its IUPAC name is manganese;2-[(2-methanidyloxy-2-oxoethyl)-[(2S)-2-[(2-methanidyloxy-2-oxoethyl)-[(3-phenylmethoxy-2-pyridinyl)methyl]amino]cyclohexyl]amino]acetic acid.

Molecular Properties

Compound Namemanganese;2-[(2-methanidyloxy-2-oxoethyl)-[(2S)-2-[(2-methanidyloxy-2-oxoethyl)-[(3-phenylmethoxy-2-pyridinyl)methyl]amino]cyclohexyl]amino]acetic acid
PubChem CID155766853
Molecular FormulaC27H33MnN3O7-2
Molecular Weight566.51 g/mol
Exact Mass566.17
IUPAC Namemanganese;2-[(2-methanidyloxy-2-oxoethyl)-[(2S)-2-[(2-methanidyloxy-2-oxoethyl)-[(3-phenylmethoxy-2-pyridinyl)methyl]amino]cyclohexyl]amino]acetic acid
SMILES[CH2-]OC(=O)CN(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)O[CH2-])Cc1ncccc1OCc1ccccc1.[Mn]
InChIInChI=1S/C27H33N3O7.Mn/c1-35-26(33)17-29(15-21-24(13-8-14-28-21)37-19-20-9-4-3-5-10-20)22-11-6-7-12-23(22)30(16-25(31)32)18-27(34)36-2;/h3-5,8-10,13-14,22-23H,1-2,6-7,11-12,15-19H2,(H,31,32);/q-2;/t22-,23?;/m0./s1
InChIKeySFCKGCJIEMVLSB-OSMMWLIYSA-N
XLogP2.83
TPSA118.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze manganese;2-[(2-methanidyloxy-2-oxoethyl)-[(2S)-2-[(2-methanidyloxy-2-oxoethyl)-[(3-phenylmethoxy-2-pyridinyl)methyl]amino]cyclohexyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of manganese;2-[(2-methanidyloxy-2-oxoethyl)-[(2S)-2-[(2-methanidyloxy-2-oxoethyl)-[(3-phenylmethoxy-2-pyridinyl)methyl]amino]cyclohexyl]amino]acetic acid?
The IUPAC name of manganese;2-[(2-methanidyloxy-2-oxoethyl)-[(2S)-2-[(2-methanidyloxy-2-oxoethyl)-[(3-phenylmethoxy-2-pyridinyl)methyl]amino]cyclohexyl]amino]acetic acid (CID 155766853) is manganese;2-[(2-methanidyloxy-2-oxoethyl)-[(2S)-2-[(2-methanidyloxy-2-oxoethyl)-[(3-phenylmethoxy-2-pyridinyl)methyl]amino]cyclohexyl]amino]acetic acid.
What is the SMILES notation for manganese;2-[(2-methanidyloxy-2-oxoethyl)-[(2S)-2-[(2-methanidyloxy-2-oxoethyl)-[(3-phenylmethoxy-2-pyridinyl)methyl]amino]cyclohexyl]amino]acetic acid?
The canonical SMILES for manganese;2-[(2-methanidyloxy-2-oxoethyl)-[(2S)-2-[(2-methanidyloxy-2-oxoethyl)-[(3-phenylmethoxy-2-pyridinyl)methyl]amino]cyclohexyl]amino]acetic acid is [CH2-]OC(=O)CN(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)O[CH2-])Cc1ncccc1OCc1ccccc1.[Mn].
What is the InChIKey of manganese;2-[(2-methanidyloxy-2-oxoethyl)-[(2S)-2-[(2-methanidyloxy-2-oxoethyl)-[(3-phenylmethoxy-2-pyridinyl)methyl]amino]cyclohexyl]amino]acetic acid?
The InChIKey is SFCKGCJIEMVLSB-OSMMWLIYSA-N. The full InChI is InChI=1S/C27H33N3O7.Mn/c1-35-26(33)17-29(15-21-24(13-8-14-28-21)37-19-20-9-4-3-5-10-20)22-11-6-7-12-23(22)30(16-25(31)32)18-27(34)36-2;/h3-5,8-10,13-14,22-23H,1-2,6-7,11-12,15-19H2,(H,31,32);/q-2;/t22-,23?;/m0./s1.
What are the key properties of manganese;2-[(2-methanidyloxy-2-oxoethyl)-[(2S)-2-[(2-methanidyloxy-2-oxoethyl)-[(3-phenylmethoxy-2-pyridinyl)methyl]amino]cyclohexyl]amino]acetic acid?
manganese;2-[(2-methanidyloxy-2-oxoethyl)-[(2S)-2-[(2-methanidyloxy-2-oxoethyl)-[(3-phenylmethoxy-2-pyridinyl)methyl]amino]cyclohexyl]amino]acetic acid has a molecular weight of 566.51 g/mol, XLogP of 2.83, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for manganese;2-[(2-methanidyloxy-2-oxoethyl)-[(2S)-2-[(2-methanidyloxy-2-oxoethyl)-[(3-phenylmethoxy-2-pyridinyl)methyl]amino]cyclohexyl]amino]acetic acid is sourced from PubChem (CID 155766853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).