(3E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[[(3E)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dioxopyrrolidin-1-yl]methylidene]pentanoic acid

C40H59NO4 — CID 162928789

IUPAC(3E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[[(3E)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dioxopyrrolidin-1-yl]methylidene]pentanoic acid
SMILESCC1=CCC[C@@H]2[C@@](C)(C/C=C3\CC(=O)N(/C=C(\CC[C@@]4(C)[C@H](C)CC[C@@]5(C)C(C)=CCC[C@H]45)CC(=O)O)C3=O)[C@H](C)CC[C@@]12C
InChIInChI=1S/C40H59NO4/c1-26-11-9-13-32-37(26,5)19-15-28(3)39(32,7)21-17-30(23-35(43)44)25-41-34(42)24-31(36(41)45)18-22-40(8)29(4)16-20-38(6)27(2)12-10-14-33(38)40/h11-12,18,25,28-29,32-33H,9-10,13-17,19-24H2,1-8H3,(H,43,44)/b30-25+,31-18+/t28-,29-,32+,33+,37+,38+,39+,40+/m1/s1
InChIKeyOKTXPPUMIKARMT-MHEWGIJWSA-N
MW617.92 g/mol
LogP9.80
Rot. Bonds8

About (3E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[[(3E)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dioxopyrrolidin-1-yl]methylidene]pentanoic acid

(3E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[[(3E)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dioxopyrrolidin-1-yl]methylidene]pentanoic acid (PubChem CID 162928789) has the molecular formula C40H59NO4 and a molecular weight of 617.92 g/mol. Its IUPAC name is (3E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[[(3E)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dioxopyrrolidin-1-yl]methylidene]pentanoic acid.

Molecular Properties

Compound Name(3E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[[(3E)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dioxopyrrolidin-1-yl]methylidene]pentanoic acid
PubChem CID162928789
Molecular FormulaC40H59NO4
Molecular Weight617.92 g/mol
Exact Mass617.44
IUPAC Name(3E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[[(3E)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dioxopyrrolidin-1-yl]methylidene]pentanoic acid
SMILESCC1=CCC[C@@H]2[C@@](C)(C/C=C3\CC(=O)N(/C=C(\CC[C@@]4(C)[C@H](C)CC[C@@]5(C)C(C)=CCC[C@H]45)CC(=O)O)C3=O)[C@H](C)CC[C@@]12C
InChIInChI=1S/C40H59NO4/c1-26-11-9-13-32-37(26,5)19-15-28(3)39(32,7)21-17-30(23-35(43)44)25-41-34(42)24-31(36(41)45)18-22-40(8)29(4)16-20-38(6)27(2)12-10-14-33(38)40/h11-12,18,25,28-29,32-33H,9-10,13-17,19-24H2,1-8H3,(H,43,44)/b30-25+,31-18+/t28-,29-,32+,33+,37+,38+,39+,40+/m1/s1
InChIKeyOKTXPPUMIKARMT-MHEWGIJWSA-N
XLogP9.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.92
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[[(3E)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dioxopyrrolidin-1-yl]methylidene]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[[(3E)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dioxopyrrolidin-1-yl]methylidene]pentanoic acid?
The IUPAC name of (3E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[[(3E)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dioxopyrrolidin-1-yl]methylidene]pentanoic acid (CID 162928789) is (3E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[[(3E)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dioxopyrrolidin-1-yl]methylidene]pentanoic acid.
What is the SMILES notation for (3E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[[(3E)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dioxopyrrolidin-1-yl]methylidene]pentanoic acid?
The canonical SMILES for (3E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[[(3E)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dioxopyrrolidin-1-yl]methylidene]pentanoic acid is CC1=CCC[C@@H]2[C@@](C)(C/C=C3\CC(=O)N(/C=C(\CC[C@@]4(C)[C@H](C)CC[C@@]5(C)C(C)=CCC[C@H]45)CC(=O)O)C3=O)[C@H](C)CC[C@@]12C.
What is the InChIKey of (3E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[[(3E)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dioxopyrrolidin-1-yl]methylidene]pentanoic acid?
The InChIKey is OKTXPPUMIKARMT-MHEWGIJWSA-N. The full InChI is InChI=1S/C40H59NO4/c1-26-11-9-13-32-37(26,5)19-15-28(3)39(32,7)21-17-30(23-35(43)44)25-41-34(42)24-31(36(41)45)18-22-40(8)29(4)16-20-38(6)27(2)12-10-14-33(38)40/h11-12,18,25,28-29,32-33H,9-10,13-17,19-24H2,1-8H3,(H,43,44)/b30-25+,31-18+/t28-,29-,32+,33+,37+,38+,39+,40+/m1/s1.
What are the key properties of (3E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[[(3E)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dioxopyrrolidin-1-yl]methylidene]pentanoic acid?
(3E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[[(3E)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dioxopyrrolidin-1-yl]methylidene]pentanoic acid has a molecular weight of 617.92 g/mol, XLogP of 9.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[[(3E)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dioxopyrrolidin-1-yl]methylidene]pentanoic acid is sourced from PubChem (CID 162928789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).