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

C34H38N4O14S2 — CID 155766788

IUPAC2-[[(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
SMILESCOC(=O)CN(CCN(CC(=O)O)C(c1ccccn1)c1cc(OC)cc(S(=O)(=O)O)c1OC)[C@H](c1ccccn1)c1cc(OC)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C34H38N4O14S2/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,13-14,19-20H2,1-4H3,(H,39,40)(H,43,44,45)(H,46,47,48)/t31-,32?/m0/s1
InChIKeyPPTUDTNZEIDQSW-CYZZXXEPSA-N
MW790.83 g/mol
LogP2.44
Rot. Bonds18

About 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

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 (PubChem CID 155766788) has the molecular formula C34H38N4O14S2 and a molecular weight of 790.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID155766788
Molecular FormulaC34H38N4O14S2
Molecular Weight790.83 g/mol
Exact Mass790.18
IUPAC Name2-[[(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
SMILESCOC(=O)CN(CCN(CC(=O)O)C(c1ccccn1)c1cc(OC)cc(S(=O)(=O)O)c1OC)[C@H](c1ccccn1)c1cc(OC)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C34H38N4O14S2/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,13-14,19-20H2,1-4H3,(H,39,40)(H,43,44,45)(H,46,47,48)/t31-,32?/m0/s1
InChIKeyPPTUDTNZEIDQSW-CYZZXXEPSA-N
XLogP2.44
TPSA252.52 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.83
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[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-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid
CID 177453649
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
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
methyl N-[2-(4-methoxyphenyl)-2-pyridin-2-ylethyl]carbamate
CID 16928325
dipyridin-2-ylmethanesulfonic acid
CID 11569476
N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-2-pyridin-2-ylacetamide
CID 110373640
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
3-amino-3-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid
CID 117488381

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CN(CCN(CC(=O)O)C(c1ccccn1)c1cc(OC)cc(S(=O)(=O)O)c1OC)[C@H](c1ccccn1)c1cc(OC)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 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?
The InChIKey is PPTUDTNZEIDQSW-CYZZXXEPSA-N. The full InChI is InChI=1S/C34H38N4O14S2/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,13-14,19-20H2,1-4H3,(H,39,40)(H,43,44,45)(H,46,47,48)/t31-,32?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 790.83 g/mol, XLogP of 2.44, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155766788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).