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

C136H192Mn5N10O68S4+10 — CID 162278192

About 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

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 (PubChem CID 162278192) has the molecular formula C136H192Mn5N10O68S4+10 and a molecular weight of 3457.99 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162278192
• Molecular Formula: C136H192Mn5N10O68S4+10
• Molecular Weight: 3457.99 g/mol
• Exact Mass: 3455.76
• IUPAC Name: 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
• SMILES: CC(=O)CN(CCN(CC(=O)O)C(C(=O)O)c1cc(S(=O)(=O)O)ccc1O)[C@H](C(=O)O)c1ccccc1O.CC(=O)CN(CCN(CC(=O)O)C(C(=O)O)c1ccccc1O)[C@H](C(=O)O)c1ccccc1O.CCC.CCC.CCC.CCC.CCC.COc1cc(C(C(=O)O)N(CCN(CC(C)=O)[C@H](C(=O)O)c2cc(OC)cc(S(=O)(=O)O)c2O)CC(=O)O)c(O)c(S(=O)(=O)O)c1.COc1ccc(O)c(C(C(=O)O)N(CCN(CC(C)=O)[C@H](C(=O)O)c2cc(OC)ccc2O)CC(=O)O)c1.COc1ccc(O)c(C(C(=O)O)N(CCN(CC(C)=O)[C@H](C(=O)O)c2cc(OC)ccc2O)CC(=O)O)c1.O.O.O.O.O.O=S(=O)=O.[Mn+2].[Mn+2].[Mn+2].[Mn+2].[Mn+2]
• InChI: InChI=1S/C25H30N2O17S2.2C25H30N2O11.C23H26N2O12S.C23H26N2O9.5C3H8.5Mn.O3S.5H2O/c1-12(28)10-26(20(24(33)34)15-6-13(43-2)8-17(22(15)31)45(37,38)39)4-5-27(11-19(29)30)21(25(35)36)16-7-14(44-3)9-18(23(16)32)46(40,41)42;2*1-14(28)12-26(22(24(33)34)17-10-15(37-2)4-6-19(17)29)8-9-27(13-21(31)32)23(25(35)36)18-11-16(38-3)5-7-20(18)30;1-13(26)11-24(20(22(31)32)15-4-2-3-5-17(15)27)8-9-25(12-19(29)30)21(23(33)34)16-10-14(38(35,36)37)6-7-18(16)28;1-14(26)12-24(20(22(31)32)15-6-2-4-8-17(15)27)10-11-25(13-19(29)30)21(23(33)34)16-7-3-5-9-18(16)28;5*1-3-2;;;;;;1-4(2)3;;;;;/h6-9,20-21,31-32H,4-5,10-11H2,1-3H3,(H,29,30)(H,33,34)(H,35,36)(H,37,38,39)(H,40,41,42);2*4-7,10-11,22-23,29-30H,8-9,12-13H2,1-3H3,(H,31,32)(H,33,34)(H,35,36);2-7,10,20-21,27-28H,8-9,11-12H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36,37);2-9,20-21,27-28H,10-13H2,1H3,(H,29,30)(H,31,32)(H,33,34);5*3H2,1-2H3;;;;;;;5*1H2/q;;;;;;;;;;5*+2;;;;;;/t20-,21?;2*22-,23?;2*20-,21?;;;;;;;;;;;;;;;;/m00000................/s1
• InChIKey: OGTYAUBHTQEADO-JJYPEEQBSA-N
• XLogP: 6.37
• TPSA: 1306.75 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 55
• Rotatable Bonds: 74
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3457.99
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)CN(CCN(CC(=O)O)C(C(=O)O)c1cc(S(=O)(=O)O)ccc1O)[C@H](C(=O)O)c1ccccc1O.CC(=O)CN(CCN(CC(=O)O)C(C(=O)O)c1ccccc1O)[C@H](C(=O)O)c1ccccc1O.CCC.CCC.CCC.CCC.CCC.COc1cc(C(C(=O)O)N(CCN(CC(C)=O)[C@H](C(=O)O)c2cc(OC)cc(S(=O)(=O)O)c2O)CC(=O)O)c(O)c(S(=O)(=O)O)c1.COc1ccc(O)c(C(C(=O)O)N(CCN(CC(C)=O)[C@H](C(=O)O)c2cc(OC)ccc2O)CC(=O)O)c1.COc1ccc(O)c(C(C(=O)O)N(CCN(CC(C)=O)[C@H](C(=O)O)c2cc(OC)ccc2O)CC(=O)O)c1.O.O.O.O.O.O=S(=O)=O.[Mn+2].[Mn+2].[Mn+2].[Mn+2].[Mn+2].

What is the InChIKey of 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?

The InChIKey is OGTYAUBHTQEADO-JJYPEEQBSA-N. The full InChI is InChI=1S/C25H30N2O17S2.2C25H30N2O11.C23H26N2O12S.C23H26N2O9.5C3H8.5Mn.O3S.5H2O/c1-12(28)10-26(20(24(33)34)15-6-13(43-2)8-17(22(15)31)45(37,38)39)4-5-27(11-19(29)30)21(25(35)36)16-7-14(44-3)9-18(23(16)32)46(40,41)42;2*1-14(28)12-26(22(24(33)34)17-10-15(37-2)4-6-19(17)29)8-9-27(13-21(31)32)23(25(35)36)18-11-16(38-3)5-7-20(18)30;1-13(26)11-24(20(22(31)32)15-4-2-3-5-17(15)27)8-9-25(12-19(29)30)21(23(33)34)16-10-14(38(35,36)37)6-7-18(16)28;1-14(26)12-24(20(22(31)32)15-6-2-4-8-17(15)27)10-11-25(13-19(29)30)21(23(33)34)16-7-3-5-9-18(16)28;5*1-3-2;;;;;;1-4(2)3;;;;;/h6-9,20-21,31-32H,4-5,10-11H2,1-3H3,(H,29,30)(H,33,34)(H,35,36)(H,37,38,39)(H,40,41,42);2*4-7,10-11,22-23,29-30H,8-9,12-13H2,1-3H3,(H,31,32)(H,33,34)(H,35,36);2-7,10,20-21,27-28H,8-9,11-12H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36,37);2-9,20-21,27-28H,10-13H2,1H3,(H,29,30)(H,31,32)(H,33,34);5*3H2,1-2H3;;;;;;;5*1H2/q;;;;;;;;;;5*+2;;;;;;/t20-,21?;2*22-,23?;2*20-,21?;;;;;;;;;;;;;;;;/m00000................/s1.

What are the key properties of 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?

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 has a molecular weight of 3457.99 g/mol, XLogP of 6.37, 74 rotatable bonds, 28 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162278192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).