2-[2-[[(S)-(2-hydroxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese

C34H36MnN4O14S2-2 — CID 155766787

IUPAC2-[2-[[(S)-(2-hydroxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese
SMILES[CH2-]OC(=O)CN(CCN(CC(=O)O)C(c1ccccn1)c1cc(OC)cc(S(=O)(=O)O)c1O[CH2-])[C@H](c1ccccn1)c1cc(OC)cc(S(=O)(=O)O)c1O.[Mn]
InChIInChI=1S/C34H36N4O14S2.Mn/c1-49-21-15-23(33(42)27(17-21)53(43,44)45)31(25-9-5-7-11-35-25)38(20-30(41)51-3)14-13-37(19-29(39)40)32(26-10-6-8-12-36-26)24-16-22(50-2)18-28(34(24)52-4)54(46,47)48;/h5-12,15-18,31-32,42H,3-4,13-14,19-20H2,1-2H3,(H,39,40)(H,43,44,45)(H,46,47,48);/q-2;/t31-,32?;/m0./s1
InChIKeyHJCJRYOGTXSVBZ-HYPPXVGRSA-N
MW843.75 g/mol
LogP2.76
Rot. Bonds18

About 2-[2-[[(S)-(2-hydroxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese

2-[2-[[(S)-(2-hydroxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese (PubChem CID 155766787) has the molecular formula C34H36MnN4O14S2-2 and a molecular weight of 843.75 g/mol. Its IUPAC name is 2-[2-[[(S)-(2-hydroxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese.

Molecular Properties

Compound Name2-[2-[[(S)-(2-hydroxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese
PubChem CID155766787
Molecular FormulaC34H36MnN4O14S2-2
Molecular Weight843.75 g/mol
Exact Mass843.11
IUPAC Name2-[2-[[(S)-(2-hydroxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese
SMILES[CH2-]OC(=O)CN(CCN(CC(=O)O)C(c1ccccn1)c1cc(OC)cc(S(=O)(=O)O)c1O[CH2-])[C@H](c1ccccn1)c1cc(OC)cc(S(=O)(=O)O)c1O.[Mn]
InChIInChI=1S/C34H36N4O14S2.Mn/c1-49-21-15-23(33(42)27(17-21)53(43,44)45)31(25-9-5-7-11-35-25)38(20-30(41)51-3)14-13-37(19-29(39)40)32(26-10-6-8-12-36-26)24-16-22(50-2)18-28(34(24)52-4)54(46,47)48;/h5-12,15-18,31-32,42H,3-4,13-14,19-20H2,1-2H3,(H,39,40)(H,43,44,45)(H,46,47,48);/q-2;/t31-,32?;/m0./s1
InChIKeyHJCJRYOGTXSVBZ-HYPPXVGRSA-N
XLogP2.76
TPSA252.52 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.75
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-[[(S)-(2-hydroxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese with MolForge

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Related Compounds

2-[[(2,5-dimethoxy-3-sulfophenyl)-pyridin-2-ylmethyl]-[2-[[(S)-(2-hydroxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 155766788
2-[2-[carboxymethyl-[(S)-(2-hydroxy-5-methoxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxy-5-methoxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid;2-[2-[carboxymethyl-[(2-hydroxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]amino]ethyl-[(S)-(2-hydroxy-5-methoxy-3-methylphenyl)-pyridin-2-ylmethyl]amino]acetic acid;2-[2-[carboxymethyl-[(S)-(2-hydroxy-5-methylphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid;2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid;tetrakis(manganese(2+));sulfur trioxide
CID 162294159
2-[[(2-hydroxy-5-methoxyphenyl)-(1-methanidylpyridin-1-ium-2-yl)methyl]-[2-[[(S)-(2-hydroxy-5-methoxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl]amino]acetic acid;manganese
CID 155766794
2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid
CID 177453649
(2S)-2-[2-[carboxymethyl-[1-(2-hydroxy-5-methoxyphenyl)-2-methanidyloxy-2-oxoethyl]amino]ethyl-(2-methanidyloxy-2-oxoethyl)amino]-2-(2-hydroxy-5-methoxyphenyl)acetic acid;manganese
CID 155766834
bis((2S)-2-[2-[[carboxy-(2-hydroxy-5-methoxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2-oxopropyl)amino]-2-(2-hydroxy-5-methoxyphenyl)acetic acid);(2S)-2-[2-[[carboxy-(2-hydroxy-5-methoxy-3-sulfophenyl)methyl]-(carboxymethyl)amino]ethyl-(2-oxopropyl)amino]-2-(2-hydroxy-5-methoxy-3-sulfophenyl)acetic acid;(2S)-2-[2-[[carboxy-(2-hydroxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2-oxopropyl)amino]-2-(2-hydroxyphenyl)acetic acid;(2S)-2-[2-[[carboxy-(2-hydroxy-5-sulfophenyl)methyl]-(carboxymethyl)amino]ethyl-(2-oxopropyl)amino]-2-(2-hydroxyphenyl)acetic acid;pentakis(manganese(2+));propane;sulfur trioxide;pentahydrate
CID 162278192
tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;2-[[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethylamino]-pyridin-2-ylmethyl]phenol;manganese;manganese(2+);oxaldehydic acid
CID 162299809
dipyridin-2-ylmethanesulfonic acid
CID 11569476
2-methoxy-N-methyl-N-[phenyl(pyridin-2-yl)methyl]benzenesulfonamide
CID 47065174
2-[methyl-[(1R)-1-pyridin-2-ylethyl]amino]acetic acid
CID 95935067
2-[tert-butyl(1-pyridin-2-ylethyl)amino]acetic acid
CID 79268256
2-[2-(3-chlorophenoxy)ethyl-propan-2-ylamino]acetic acid
CID 60838792

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(S)-(2-hydroxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese?
The IUPAC name of 2-[2-[[(S)-(2-hydroxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese (CID 155766787) is 2-[2-[[(S)-(2-hydroxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese.
What is the SMILES notation for 2-[2-[[(S)-(2-hydroxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese?
The canonical SMILES for 2-[2-[[(S)-(2-hydroxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese is [CH2-]OC(=O)CN(CCN(CC(=O)O)C(c1ccccn1)c1cc(OC)cc(S(=O)(=O)O)c1O[CH2-])[C@H](c1ccccn1)c1cc(OC)cc(S(=O)(=O)O)c1O.[Mn].
What is the InChIKey of 2-[2-[[(S)-(2-hydroxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese?
The InChIKey is HJCJRYOGTXSVBZ-HYPPXVGRSA-N. The full InChI is InChI=1S/C34H36N4O14S2.Mn/c1-49-21-15-23(33(42)27(17-21)53(43,44)45)31(25-9-5-7-11-35-25)38(20-30(41)51-3)14-13-37(19-29(39)40)32(26-10-6-8-12-36-26)24-16-22(50-2)18-28(34(24)52-4)54(46,47)48;/h5-12,15-18,31-32,42H,3-4,13-14,19-20H2,1-2H3,(H,39,40)(H,43,44,45)(H,46,47,48);/q-2;/t31-,32?;/m0./s1.
What are the key properties of 2-[2-[[(S)-(2-hydroxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese?
2-[2-[[(S)-(2-hydroxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese has a molecular weight of 843.75 g/mol, XLogP of 2.76, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(S)-(2-hydroxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese is sourced from PubChem (CID 155766787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).