2-[[(2S)-2-[isoquinolin-3-ylmethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese

C24H29MnN3O6-2 — CID 155766856

IUPAC2-[[(2S)-2-[isoquinolin-3-ylmethyl-(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-])Cc1cc2ccccc2cn1.[Mn]
InChIInChI=1S/C24H29N3O6.Mn/c1-32-23(30)15-26(13-19-11-17-7-3-4-8-18(17)12-25-19)20-9-5-6-10-21(20)27(14-22(28)29)16-24(31)33-2;/h3-4,7-8,11-12,20-21H,1-2,5-6,9-10,13-16H2,(H,28,29);/q-2;/t20-,21?;/m0./s1
InChIKeyQEKLRHGZIBNFBS-FQQMSVSDSA-N
MW510.45 g/mol
LogP2.40
Rot. Bonds10

About 2-[[(2S)-2-[isoquinolin-3-ylmethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese

2-[[(2S)-2-[isoquinolin-3-ylmethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese (PubChem CID 155766856) has the molecular formula C24H29MnN3O6-2 and a molecular weight of 510.45 g/mol. Its IUPAC name is 2-[[(2S)-2-[isoquinolin-3-ylmethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese.

Molecular Properties

Compound Name2-[[(2S)-2-[isoquinolin-3-ylmethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese
PubChem CID155766856
Molecular FormulaC24H29MnN3O6-2
Molecular Weight510.45 g/mol
Exact Mass510.14
IUPAC Name2-[[(2S)-2-[isoquinolin-3-ylmethyl-(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-])Cc1cc2ccccc2cn1.[Mn]
InChIInChI=1S/C24H29N3O6.Mn/c1-32-23(30)15-26(13-19-11-17-7-3-4-8-18(17)12-25-19)20-9-5-6-10-21(20)27(14-22(28)29)16-24(31)33-2;/h3-4,7-8,11-12,20-21H,1-2,5-6,9-10,13-16H2,(H,28,29);/q-2;/t20-,21?;/m0./s1
InChIKeyQEKLRHGZIBNFBS-FQQMSVSDSA-N
XLogP2.40
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[isoquinolin-3-ylmethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese?
The IUPAC name of 2-[[(2S)-2-[isoquinolin-3-ylmethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese (CID 155766856) is 2-[[(2S)-2-[isoquinolin-3-ylmethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese.
What is the SMILES notation for 2-[[(2S)-2-[isoquinolin-3-ylmethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese?
The canonical SMILES for 2-[[(2S)-2-[isoquinolin-3-ylmethyl-(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-])Cc1cc2ccccc2cn1.[Mn].
What is the InChIKey of 2-[[(2S)-2-[isoquinolin-3-ylmethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese?
The InChIKey is QEKLRHGZIBNFBS-FQQMSVSDSA-N. The full InChI is InChI=1S/C24H29N3O6.Mn/c1-32-23(30)15-26(13-19-11-17-7-3-4-8-18(17)12-25-19)20-9-5-6-10-21(20)27(14-22(28)29)16-24(31)33-2;/h3-4,7-8,11-12,20-21H,1-2,5-6,9-10,13-16H2,(H,28,29);/q-2;/t20-,21?;/m0./s1.
What are the key properties of 2-[[(2S)-2-[isoquinolin-3-ylmethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese?
2-[[(2S)-2-[isoquinolin-3-ylmethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese has a molecular weight of 510.45 g/mol, XLogP of 2.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[isoquinolin-3-ylmethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese is sourced from PubChem (CID 155766856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).