(2S)-2-[2-[[carboxy-(2-methanidyloxy-5-methoxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2-methanidyloxy-2-oxoethyl)amino]-2-(2-hydroxy-5-methoxyphenyl)acetic acid;manganese

C26H30MnN2O12-2 — CID 155766809

IUPAC(2S)-2-[2-[[carboxy-(2-methanidyloxy-5-methoxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2-methanidyloxy-2-oxoethyl)amino]-2-(2-hydroxy-5-methoxyphenyl)acetic acid;manganese
SMILES[CH2-]OC(=O)CN(CCN(CC(=O)O)C(C(=O)O)c1cc(OC)ccc1O[CH2-])[C@H](C(=O)O)c1cc(OC)ccc1O.[Mn]
InChIInChI=1S/C26H30N2O12.Mn/c1-37-15-5-7-19(29)17(11-15)23(25(33)34)28(14-22(32)40-4)10-9-27(13-21(30)31)24(26(35)36)18-12-16(38-2)6-8-20(18)39-3;/h5-8,11-12,23-24,29H,3-4,9-10,13-14H2,1-2H3,(H,30,31)(H,33,34)(H,35,36);/q-2;/t23-,24?;/m0./s1
InChIKeySHELHBITFWDHML-APOTVMFESA-N
MW617.47 g/mol
LogP1.55
Rot. Bonds16

About (2S)-2-[2-[[carboxy-(2-methanidyloxy-5-methoxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2-methanidyloxy-2-oxoethyl)amino]-2-(2-hydroxy-5-methoxyphenyl)acetic acid;manganese

(2S)-2-[2-[[carboxy-(2-methanidyloxy-5-methoxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2-methanidyloxy-2-oxoethyl)amino]-2-(2-hydroxy-5-methoxyphenyl)acetic acid;manganese (PubChem CID 155766809) has the molecular formula C26H30MnN2O12-2 and a molecular weight of 617.47 g/mol. Its IUPAC name is (2S)-2-[2-[[carboxy-(2-methanidyloxy-5-methoxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2-methanidyloxy-2-oxoethyl)amino]-2-(2-hydroxy-5-methoxyphenyl)acetic acid;manganese.

Molecular Properties

Compound Name(2S)-2-[2-[[carboxy-(2-methanidyloxy-5-methoxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2-methanidyloxy-2-oxoethyl)amino]-2-(2-hydroxy-5-methoxyphenyl)acetic acid;manganese
PubChem CID155766809
Molecular FormulaC26H30MnN2O12-2
Molecular Weight617.47 g/mol
Exact Mass617.12
IUPAC Name(2S)-2-[2-[[carboxy-(2-methanidyloxy-5-methoxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2-methanidyloxy-2-oxoethyl)amino]-2-(2-hydroxy-5-methoxyphenyl)acetic acid;manganese
SMILES[CH2-]OC(=O)CN(CCN(CC(=O)O)C(C(=O)O)c1cc(OC)ccc1O[CH2-])[C@H](C(=O)O)c1cc(OC)ccc1O.[Mn]
InChIInChI=1S/C26H30N2O12.Mn/c1-37-15-5-7-19(29)17(11-15)23(25(33)34)28(14-22(32)40-4)10-9-27(13-21(30)31)24(26(35)36)18-12-16(38-2)6-8-20(18)39-3;/h5-8,11-12,23-24,29H,3-4,9-10,13-14H2,1-2H3,(H,30,31)(H,33,34)(H,35,36);/q-2;/t23-,24?;/m0./s1
InChIKeySHELHBITFWDHML-APOTVMFESA-N
XLogP1.55
TPSA192.60 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.47
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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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Related Compounds

(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
2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 65067057
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-[butyl(ethyl)amino]-2-(2,5-dimethoxyphenyl)acetic acid
CID 84751432
2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264175
2-[1-(2,5-dimethoxyphenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 65067105
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
2-[butan-2-yl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]acetic acid
CID 65057985
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
(2-hydroxy-5-methoxyphenyl)methanediol
CID 69473075
2-[5-amino-2-(carboxymethoxy)phenyl]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 15236524
2-[2-[[carboxy-(2-hydroxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2,2-dihydroxyethyl)amino]-2-(2-hydroxyphenyl)acetic acid
CID 126597451

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[[carboxy-(2-methanidyloxy-5-methoxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2-methanidyloxy-2-oxoethyl)amino]-2-(2-hydroxy-5-methoxyphenyl)acetic acid;manganese?
The IUPAC name of (2S)-2-[2-[[carboxy-(2-methanidyloxy-5-methoxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2-methanidyloxy-2-oxoethyl)amino]-2-(2-hydroxy-5-methoxyphenyl)acetic acid;manganese (CID 155766809) is (2S)-2-[2-[[carboxy-(2-methanidyloxy-5-methoxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2-methanidyloxy-2-oxoethyl)amino]-2-(2-hydroxy-5-methoxyphenyl)acetic acid;manganese.
What is the SMILES notation for (2S)-2-[2-[[carboxy-(2-methanidyloxy-5-methoxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2-methanidyloxy-2-oxoethyl)amino]-2-(2-hydroxy-5-methoxyphenyl)acetic acid;manganese?
The canonical SMILES for (2S)-2-[2-[[carboxy-(2-methanidyloxy-5-methoxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2-methanidyloxy-2-oxoethyl)amino]-2-(2-hydroxy-5-methoxyphenyl)acetic acid;manganese is [CH2-]OC(=O)CN(CCN(CC(=O)O)C(C(=O)O)c1cc(OC)ccc1O[CH2-])[C@H](C(=O)O)c1cc(OC)ccc1O.[Mn].
What is the InChIKey of (2S)-2-[2-[[carboxy-(2-methanidyloxy-5-methoxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2-methanidyloxy-2-oxoethyl)amino]-2-(2-hydroxy-5-methoxyphenyl)acetic acid;manganese?
The InChIKey is SHELHBITFWDHML-APOTVMFESA-N. The full InChI is InChI=1S/C26H30N2O12.Mn/c1-37-15-5-7-19(29)17(11-15)23(25(33)34)28(14-22(32)40-4)10-9-27(13-21(30)31)24(26(35)36)18-12-16(38-2)6-8-20(18)39-3;/h5-8,11-12,23-24,29H,3-4,9-10,13-14H2,1-2H3,(H,30,31)(H,33,34)(H,35,36);/q-2;/t23-,24?;/m0./s1.
What are the key properties of (2S)-2-[2-[[carboxy-(2-methanidyloxy-5-methoxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2-methanidyloxy-2-oxoethyl)amino]-2-(2-hydroxy-5-methoxyphenyl)acetic acid;manganese?
(2S)-2-[2-[[carboxy-(2-methanidyloxy-5-methoxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2-methanidyloxy-2-oxoethyl)amino]-2-(2-hydroxy-5-methoxyphenyl)acetic acid;manganese has a molecular weight of 617.47 g/mol, XLogP of 1.55, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[[carboxy-(2-methanidyloxy-5-methoxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2-methanidyloxy-2-oxoethyl)amino]-2-(2-hydroxy-5-methoxyphenyl)acetic acid;manganese is sourced from PubChem (CID 155766809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).