tetrasodium;2-[[4-[2-[5-(1,3-dicarboxypropylamino)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxyethoxycarbonyl]-2,2-dimethylhexanoyl]amino]pentanedioate;methane;2-(2-methylprop-2-enoylamino)pentanedioate;2-(2-methylprop-2-enoylamino)pentanedioic acid;2-prop-2-enoyloxyethyl prop-2-enoate

C58H88N4Na4O28 — CID 159094827

IUPACtetrasodium;2-[[4-[2-[5-(1,3-dicarboxypropylamino)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxyethoxycarbonyl]-2,2-dimethylhexanoyl]amino]pentanedioate;methane;2-(2-methylprop-2-enoylamino)pentanedioate;2-(2-methylprop-2-enoylamino)pentanedioic acid;2-prop-2-enoyloxyethyl prop-2-enoate
SMILESC.C.C=C(C)C(=O)NC(CCC(=O)O)C(=O)O.C=C(C)C(=O)NC(CCC(=O)[O-])C(=O)[O-].C=CC(=O)OCCOC(=O)C=C.CCC(CC(C)(C)C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)OCCOC(=O)C(CC)CC(C)(C)C(=O)NC(CCC(=O)O)C(=O)O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C30H48N2O14.2C9H13NO5.C8H10O4.2CH4.4Na/c1-7-17(15-29(3,4)27(43)31-19(23(37)38)9-11-21(33)34)25(41)45-13-14-46-26(42)18(8-2)16-30(5,6)28(44)32-20(24(39)40)10-12-22(35)36;2*1-5(2)8(13)10-6(9(14)15)3-4-7(11)12;1-3-7(9)11-5-6-12-8(10)4-2;;;;;;/h17-20H,7-16H2,1-6H3,(H,31,43)(H,32,44)(H,33,34)(H,35,36)(H,37,38)(H,39,40);2*6H,1,3-4H2,2H3,(H,10,13)(H,11,12)(H,14,15);3-4H,1-2,5-6H2;2*1H4;;;;/q;;;;;;4*+1/p-4
InChIKeyIHOOWWYTSIEXGN-UHFFFAOYSA-J
MW1381.30 g/mol
LogP-13.79
Rot. Bonds40

About tetrasodium;2-[[4-[2-[5-(1,3-dicarboxypropylamino)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxyethoxycarbonyl]-2,2-dimethylhexanoyl]amino]pentanedioate;methane;2-(2-methylprop-2-enoylamino)pentanedioate;2-(2-methylprop-2-enoylamino)pentanedioic acid;2-prop-2-enoyloxyethyl prop-2-enoate

tetrasodium;2-[[4-[2-[5-(1,3-dicarboxypropylamino)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxyethoxycarbonyl]-2,2-dimethylhexanoyl]amino]pentanedioate;methane;2-(2-methylprop-2-enoylamino)pentanedioate;2-(2-methylprop-2-enoylamino)pentanedioic acid;2-prop-2-enoyloxyethyl prop-2-enoate (PubChem CID 159094827) has the molecular formula C58H88N4Na4O28 and a molecular weight of 1381.30 g/mol. Its IUPAC name is tetrasodium;2-[[4-[2-[5-(1,3-dicarboxypropylamino)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxyethoxycarbonyl]-2,2-dimethylhexanoyl]amino]pentanedioate;methane;2-(2-methylprop-2-enoylamino)pentanedioate;2-(2-methylprop-2-enoylamino)pentanedioic acid;2-prop-2-enoyloxyethyl prop-2-enoate.

Molecular Properties

Compound Nametetrasodium;2-[[4-[2-[5-(1,3-dicarboxypropylamino)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxyethoxycarbonyl]-2,2-dimethylhexanoyl]amino]pentanedioate;methane;2-(2-methylprop-2-enoylamino)pentanedioate;2-(2-methylprop-2-enoylamino)pentanedioic acid;2-prop-2-enoyloxyethyl prop-2-enoate
PubChem CID159094827
Molecular FormulaC58H88N4Na4O28
Molecular Weight1381.30 g/mol
Exact Mass1380.52
IUPAC Nametetrasodium;2-[[4-[2-[5-(1,3-dicarboxypropylamino)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxyethoxycarbonyl]-2,2-dimethylhexanoyl]amino]pentanedioate;methane;2-(2-methylprop-2-enoylamino)pentanedioate;2-(2-methylprop-2-enoylamino)pentanedioic acid;2-prop-2-enoyloxyethyl prop-2-enoate
SMILESC.C.C=C(C)C(=O)NC(CCC(=O)O)C(=O)O.C=C(C)C(=O)NC(CCC(=O)[O-])C(=O)[O-].C=CC(=O)OCCOC(=O)C=C.CCC(CC(C)(C)C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)OCCOC(=O)C(CC)CC(C)(C)C(=O)NC(CCC(=O)O)C(=O)O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C30H48N2O14.2C9H13NO5.C8H10O4.2CH4.4Na/c1-7-17(15-29(3,4)27(43)31-19(23(37)38)9-11-21(33)34)25(41)45-13-14-46-26(42)18(8-2)16-30(5,6)28(44)32-20(24(39)40)10-12-22(35)36;2*1-5(2)8(13)10-6(9(14)15)3-4-7(11)12;1-3-7(9)11-5-6-12-8(10)4-2;;;;;;/h17-20H,7-16H2,1-6H3,(H,31,43)(H,32,44)(H,33,34)(H,35,36)(H,37,38)(H,39,40);2*6H,1,3-4H2,2H3,(H,10,13)(H,11,12)(H,14,15);3-4H,1-2,5-6H2;2*1H4;;;;/q;;;;;;4*+1/p-4
InChIKeyIHOOWWYTSIEXGN-UHFFFAOYSA-J
XLogP-13.79
TPSA531.32 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds40
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001381.30
LogP ≤ 5-13.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tetrasodium;2-[[4-[2-[5-(1,3-dicarboxypropylamino)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxyethoxycarbonyl]-2,2-dimethylhexanoyl]amino]pentanedioate;methane;2-(2-methylprop-2-enoylamino)pentanedioate;2-(2-methylprop-2-enoylamino)pentanedioic acid;2-prop-2-enoyloxyethyl prop-2-enoate with MolForge

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Related Compounds

calcium bis((2S)-5-hydroxy-2-(2-methylprop-2-enoylamino)-5-oxopentanoate)
CID 122611053
(2R)-2-(2-methylprop-2-enoylamino)pentanoic acid
CID 102242630
3-(2-prop-2-enoyloxyethoxycarbonyl)henicosanoic acid
CID 101258108
icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 58241540
potassium (2S)-4-hydroxy-2-(2-methylprop-2-enoylamino)-4-oxobutanoate
CID 122612104
1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate
CID 166589996
(2S)-2-(prop-1-en-2-ylamino)pentanedioic acid
CID 89274220
sodium;(2S)-2-acetamidopentanedioic acid;hydride
CID 174759802
disodium;2-acetamidopentanedioate
CID 18539436
tetralithium;(2S)-2-[[2-[[(1S)-1,3-dicarboxylatopropyl]amino]-2-oxoacetyl]amino]pentanedioate
CID 162517555
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]pentanedioic acid
CID 61499191
(2S)-2-(2-methylbut-2-enoylamino)pentanedioic acid
CID 90258281

Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-[[4-[2-[5-(1,3-dicarboxypropylamino)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxyethoxycarbonyl]-2,2-dimethylhexanoyl]amino]pentanedioate;methane;2-(2-methylprop-2-enoylamino)pentanedioate;2-(2-methylprop-2-enoylamino)pentanedioic acid;2-prop-2-enoyloxyethyl prop-2-enoate?
The IUPAC name of tetrasodium;2-[[4-[2-[5-(1,3-dicarboxypropylamino)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxyethoxycarbonyl]-2,2-dimethylhexanoyl]amino]pentanedioate;methane;2-(2-methylprop-2-enoylamino)pentanedioate;2-(2-methylprop-2-enoylamino)pentanedioic acid;2-prop-2-enoyloxyethyl prop-2-enoate (CID 159094827) is tetrasodium;2-[[4-[2-[5-(1,3-dicarboxypropylamino)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxyethoxycarbonyl]-2,2-dimethylhexanoyl]amino]pentanedioate;methane;2-(2-methylprop-2-enoylamino)pentanedioate;2-(2-methylprop-2-enoylamino)pentanedioic acid;2-prop-2-enoyloxyethyl prop-2-enoate.
What is the SMILES notation for tetrasodium;2-[[4-[2-[5-(1,3-dicarboxypropylamino)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxyethoxycarbonyl]-2,2-dimethylhexanoyl]amino]pentanedioate;methane;2-(2-methylprop-2-enoylamino)pentanedioate;2-(2-methylprop-2-enoylamino)pentanedioic acid;2-prop-2-enoyloxyethyl prop-2-enoate?
The canonical SMILES for tetrasodium;2-[[4-[2-[5-(1,3-dicarboxypropylamino)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxyethoxycarbonyl]-2,2-dimethylhexanoyl]amino]pentanedioate;methane;2-(2-methylprop-2-enoylamino)pentanedioate;2-(2-methylprop-2-enoylamino)pentanedioic acid;2-prop-2-enoyloxyethyl prop-2-enoate is C.C.C=C(C)C(=O)NC(CCC(=O)O)C(=O)O.C=C(C)C(=O)NC(CCC(=O)[O-])C(=O)[O-].C=CC(=O)OCCOC(=O)C=C.CCC(CC(C)(C)C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)OCCOC(=O)C(CC)CC(C)(C)C(=O)NC(CCC(=O)O)C(=O)O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;2-[[4-[2-[5-(1,3-dicarboxypropylamino)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxyethoxycarbonyl]-2,2-dimethylhexanoyl]amino]pentanedioate;methane;2-(2-methylprop-2-enoylamino)pentanedioate;2-(2-methylprop-2-enoylamino)pentanedioic acid;2-prop-2-enoyloxyethyl prop-2-enoate?
The InChIKey is IHOOWWYTSIEXGN-UHFFFAOYSA-J. The full InChI is InChI=1S/C30H48N2O14.2C9H13NO5.C8H10O4.2CH4.4Na/c1-7-17(15-29(3,4)27(43)31-19(23(37)38)9-11-21(33)34)25(41)45-13-14-46-26(42)18(8-2)16-30(5,6)28(44)32-20(24(39)40)10-12-22(35)36;2*1-5(2)8(13)10-6(9(14)15)3-4-7(11)12;1-3-7(9)11-5-6-12-8(10)4-2;;;;;;/h17-20H,7-16H2,1-6H3,(H,31,43)(H,32,44)(H,33,34)(H,35,36)(H,37,38)(H,39,40);2*6H,1,3-4H2,2H3,(H,10,13)(H,11,12)(H,14,15);3-4H,1-2,5-6H2;2*1H4;;;;/q;;;;;;4*+1/p-4.
What are the key properties of tetrasodium;2-[[4-[2-[5-(1,3-dicarboxypropylamino)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxyethoxycarbonyl]-2,2-dimethylhexanoyl]amino]pentanedioate;methane;2-(2-methylprop-2-enoylamino)pentanedioate;2-(2-methylprop-2-enoylamino)pentanedioic acid;2-prop-2-enoyloxyethyl prop-2-enoate?
tetrasodium;2-[[4-[2-[5-(1,3-dicarboxypropylamino)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxyethoxycarbonyl]-2,2-dimethylhexanoyl]amino]pentanedioate;methane;2-(2-methylprop-2-enoylamino)pentanedioate;2-(2-methylprop-2-enoylamino)pentanedioic acid;2-prop-2-enoyloxyethyl prop-2-enoate has a molecular weight of 1381.30 g/mol, XLogP of -13.79, 40 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;2-[[4-[2-[5-(1,3-dicarboxypropylamino)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxyethoxycarbonyl]-2,2-dimethylhexanoyl]amino]pentanedioate;methane;2-(2-methylprop-2-enoylamino)pentanedioate;2-(2-methylprop-2-enoylamino)pentanedioic acid;2-prop-2-enoyloxyethyl prop-2-enoate is sourced from PubChem (CID 159094827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).