sodium [2-[2-[(1S,2S,4aR)-1,2,6,6-tetramethyl-2,3,4,4a,5,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrol-3-yl]pentyl] sulfate

C30H44N3NaO6S — CID 102285574

IUPACsodium [2-[2-[(1S,2S,4aR)-1,2,6,6-tetramethyl-2,3,4,4a,5,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrol-3-yl]pentyl] sulfate
SMILESC[C@H]1CC[C@@H]2CC(C)(C)CC=C2[C@@]1(C)CCC(CCCC1=CC(=O)N(CCc2cnc[nH]2)C1=O)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C30H45N3O6S.Na/c1-21-8-9-24-17-29(2,3)13-11-26(24)30(21,4)14-10-22(19-39-40(36,37)38)6-5-7-23-16-27(34)33(28(23)35)15-12-25-18-31-20-32-25;/h11,16,18,20-22,24H,5-10,12-15,17,19H2,1-4H3,(H,31,32)(H,36,37,38);/q;+1/p-1/t21-,22?,24+,30-;/m0./s1
InChIKeyVMEORRGCIZQWSJ-YLJDJFDVSA-M
MW597.75 g/mol
LogP2.09
Rot. Bonds13

About sodium [2-[2-[(1S,2S,4aR)-1,2,6,6-tetramethyl-2,3,4,4a,5,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrol-3-yl]pentyl] sulfate

sodium [2-[2-[(1S,2S,4aR)-1,2,6,6-tetramethyl-2,3,4,4a,5,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrol-3-yl]pentyl] sulfate (PubChem CID 102285574) has the molecular formula C30H44N3NaO6S and a molecular weight of 597.75 g/mol. Its IUPAC name is sodium [2-[2-[(1S,2S,4aR)-1,2,6,6-tetramethyl-2,3,4,4a,5,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrol-3-yl]pentyl] sulfate.

Molecular Properties

Compound Namesodium [2-[2-[(1S,2S,4aR)-1,2,6,6-tetramethyl-2,3,4,4a,5,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrol-3-yl]pentyl] sulfate
PubChem CID102285574
Molecular FormulaC30H44N3NaO6S
Molecular Weight597.75 g/mol
Exact Mass597.28
IUPAC Namesodium [2-[2-[(1S,2S,4aR)-1,2,6,6-tetramethyl-2,3,4,4a,5,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrol-3-yl]pentyl] sulfate
SMILESC[C@H]1CC[C@@H]2CC(C)(C)CC=C2[C@@]1(C)CCC(CCCC1=CC(=O)N(CCc2cnc[nH]2)C1=O)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C30H45N3O6S.Na/c1-21-8-9-24-17-29(2,3)13-11-26(24)30(21,4)14-10-22(19-39-40(36,37)38)6-5-7-23-16-27(34)33(28(23)35)15-12-25-18-31-20-32-25;/h11,16,18,20-22,24H,5-10,12-15,17,19H2,1-4H3,(H,31,32)(H,36,37,38);/q;+1/p-1/t21-,22?,24+,30-;/m0./s1
InChIKeyVMEORRGCIZQWSJ-YLJDJFDVSA-M
XLogP2.09
TPSA132.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.75
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze sodium [2-[2-[(1S,2S,4aR)-1,2,6,6-tetramethyl-2,3,4,4a,5,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrol-3-yl]pentyl] sulfate with MolForge

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Related Compounds

[2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate
CID 23241292
N-[1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]acetamide
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4-(hydroxymethyl)-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidin-2-one
CID 168663120
4-ethenyl-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidin-2-one
CID 168685338
(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylpropanamide
CID 69360572
3-[2-(1H-imidazol-5-yl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one
CID 1493347
sodium 2-tetradecyltricosyl sulfate
CID 101287685
1-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 65231065
(4aS,8aR)-6-[(2-fluoro-4-methoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70773022
5-(1H-imidazol-5-ylmethylamino)-1-methylpiperidin-2-one
CID 64655747
4-(1H-imidazol-5-ylmethylamino)-1-methylpyrrolidin-2-one
CID 130804951
(4aR,8aS)-6-[(3-fluorophenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133127214

Frequently Asked Questions

What is the IUPAC name of sodium [2-[2-[(1S,2S,4aR)-1,2,6,6-tetramethyl-2,3,4,4a,5,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrol-3-yl]pentyl] sulfate?
The IUPAC name of sodium [2-[2-[(1S,2S,4aR)-1,2,6,6-tetramethyl-2,3,4,4a,5,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrol-3-yl]pentyl] sulfate (CID 102285574) is sodium [2-[2-[(1S,2S,4aR)-1,2,6,6-tetramethyl-2,3,4,4a,5,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrol-3-yl]pentyl] sulfate.
What is the SMILES notation for sodium [2-[2-[(1S,2S,4aR)-1,2,6,6-tetramethyl-2,3,4,4a,5,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrol-3-yl]pentyl] sulfate?
The canonical SMILES for sodium [2-[2-[(1S,2S,4aR)-1,2,6,6-tetramethyl-2,3,4,4a,5,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrol-3-yl]pentyl] sulfate is C[C@H]1CC[C@@H]2CC(C)(C)CC=C2[C@@]1(C)CCC(CCCC1=CC(=O)N(CCc2cnc[nH]2)C1=O)COS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [2-[2-[(1S,2S,4aR)-1,2,6,6-tetramethyl-2,3,4,4a,5,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrol-3-yl]pentyl] sulfate?
The InChIKey is VMEORRGCIZQWSJ-YLJDJFDVSA-M. The full InChI is InChI=1S/C30H45N3O6S.Na/c1-21-8-9-24-17-29(2,3)13-11-26(24)30(21,4)14-10-22(19-39-40(36,37)38)6-5-7-23-16-27(34)33(28(23)35)15-12-25-18-31-20-32-25;/h11,16,18,20-22,24H,5-10,12-15,17,19H2,1-4H3,(H,31,32)(H,36,37,38);/q;+1/p-1/t21-,22?,24+,30-;/m0./s1.
What are the key properties of sodium [2-[2-[(1S,2S,4aR)-1,2,6,6-tetramethyl-2,3,4,4a,5,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrol-3-yl]pentyl] sulfate?
sodium [2-[2-[(1S,2S,4aR)-1,2,6,6-tetramethyl-2,3,4,4a,5,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrol-3-yl]pentyl] sulfate has a molecular weight of 597.75 g/mol, XLogP of 2.09, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-[2-[(1S,2S,4aR)-1,2,6,6-tetramethyl-2,3,4,4a,5,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrol-3-yl]pentyl] sulfate is sourced from PubChem (CID 102285574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).