2-[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese

C32H32MnN4O6-2 — CID 155766865

IUPAC2-[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese
SMILES[CH2-]OC(=O)CN(CCN(CC(=O)O)C(c1ccccn1)c1ccccc1O[CH2-])[C@H](c1ccccn1)c1ccccc1O.[Mn]
InChIInChI=1S/C32H32N4O6.Mn/c1-41-28-16-6-4-12-24(28)32(26-14-8-10-18-34-26)35(21-29(38)39)19-20-36(22-30(40)42-2)31(25-13-7-9-17-33-25)23-11-3-5-15-27(23)37;/h3-18,31-32,37H,1-2,19-22H2,(H,38,39);/q-2;/t31-,32?;/m0./s1
InChIKeyZSEUCVCRRLTCSM-HYPPXVGRSA-N
MW623.57 g/mol
LogP4.25
Rot. Bonds14

About 2-[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese

2-[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese (PubChem CID 155766865) has the molecular formula C32H32MnN4O6-2 and a molecular weight of 623.57 g/mol. Its IUPAC name is 2-[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese.

Molecular Properties

Compound Name2-[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese
PubChem CID155766865
Molecular FormulaC32H32MnN4O6-2
Molecular Weight623.57 g/mol
Exact Mass623.17
IUPAC Name2-[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese
SMILES[CH2-]OC(=O)CN(CCN(CC(=O)O)C(c1ccccn1)c1ccccc1O[CH2-])[C@H](c1ccccn1)c1ccccc1O.[Mn]
InChIInChI=1S/C32H32N4O6.Mn/c1-41-28-16-6-4-12-24(28)32(26-14-8-10-18-34-26)35(21-29(38)39)19-20-36(22-30(40)42-2)31(25-13-7-9-17-33-25)23-11-3-5-15-27(23)37;/h3-18,31-32,37H,1-2,19-22H2,(H,38,39);/q-2;/t31-,32?;/m0./s1
InChIKeyZSEUCVCRRLTCSM-HYPPXVGRSA-N
XLogP4.25
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.57
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese?
The IUPAC name of 2-[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese (CID 155766865) is 2-[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese.
What is the SMILES notation for 2-[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese?
The canonical SMILES for 2-[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese is [CH2-]OC(=O)CN(CCN(CC(=O)O)C(c1ccccn1)c1ccccc1O[CH2-])[C@H](c1ccccn1)c1ccccc1O.[Mn].
What is the InChIKey of 2-[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese?
The InChIKey is ZSEUCVCRRLTCSM-HYPPXVGRSA-N. The full InChI is InChI=1S/C32H32N4O6.Mn/c1-41-28-16-6-4-12-24(28)32(26-14-8-10-18-34-26)35(21-29(38)39)19-20-36(22-30(40)42-2)31(25-13-7-9-17-33-25)23-11-3-5-15-27(23)37;/h3-18,31-32,37H,1-2,19-22H2,(H,38,39);/q-2;/t31-,32?;/m0./s1.
What are the key properties of 2-[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese?
2-[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese has a molecular weight of 623.57 g/mol, XLogP of 4.25, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese is sourced from PubChem (CID 155766865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).