(2E,4E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]-N-(2-hydroxy-5-oxocyclopenten-1-yl)hepta-2,4-dienamide

C29H34N2O7 — CID 11375878

IUPAC(2E,4E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]-N-(2-hydroxy-5-oxocyclopenten-1-yl)hepta-2,4-dienamide
SMILESO=C(/C=C/C=C/C1CCCCC1)NC1=C[C@](O)(CC/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C29H34N2O7/c32-21-15-16-22(33)25(21)31-24(35)13-6-1-2-9-17-29(37)18-20(26(36)27-28(29)38-27)30-23(34)14-8-7-12-19-10-4-3-5-11-19/h1-2,6-8,12-14,18-19,27-28,32,37H,3-5,9-11,15-17H2,(H,30,34)(H,31,35)/b2-1+,12-7+,13-6+,14-8+/t27-,28-,29+/m0/s1
InChIKeyRLUXWNSLMVRJNN-DYYORGOJSA-N
MW522.60 g/mol
LogP2.90
Rot. Bonds10

About (2E,4E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]-N-(2-hydroxy-5-oxocyclopenten-1-yl)hepta-2,4-dienamide

(2E,4E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]-N-(2-hydroxy-5-oxocyclopenten-1-yl)hepta-2,4-dienamide (PubChem CID 11375878) has the molecular formula C29H34N2O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is (2E,4E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]-N-(2-hydroxy-5-oxocyclopenten-1-yl)hepta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]-N-(2-hydroxy-5-oxocyclopenten-1-yl)hepta-2,4-dienamide
PubChem CID11375878
Molecular FormulaC29H34N2O7
Molecular Weight522.60 g/mol
Exact Mass522.24
IUPAC Name(2E,4E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]-N-(2-hydroxy-5-oxocyclopenten-1-yl)hepta-2,4-dienamide
SMILESO=C(/C=C/C=C/C1CCCCC1)NC1=C[C@](O)(CC/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C29H34N2O7/c32-21-15-16-22(33)25(21)31-24(35)13-6-1-2-9-17-29(37)18-20(26(36)27-28(29)38-27)30-23(34)14-8-7-12-19-10-4-3-5-11-19/h1-2,6-8,12-14,18-19,27-28,32,37H,3-5,9-11,15-17H2,(H,30,34)(H,31,35)/b2-1+,12-7+,13-6+,14-8+/t27-,28-,29+/m0/s1
InChIKeyRLUXWNSLMVRJNN-DYYORGOJSA-N
XLogP2.90
TPSA145.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2E,4E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]-N-(2-hydroxy-5-oxocyclopenten-1-yl)hepta-2,4-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]-N-(2-hydroxy-5-oxocyclopenten-1-yl)hepta-2,4-dienamide?
The IUPAC name of (2E,4E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]-N-(2-hydroxy-5-oxocyclopenten-1-yl)hepta-2,4-dienamide (CID 11375878) is (2E,4E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]-N-(2-hydroxy-5-oxocyclopenten-1-yl)hepta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]-N-(2-hydroxy-5-oxocyclopenten-1-yl)hepta-2,4-dienamide?
The canonical SMILES for (2E,4E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]-N-(2-hydroxy-5-oxocyclopenten-1-yl)hepta-2,4-dienamide is O=C(/C=C/C=C/C1CCCCC1)NC1=C[C@](O)(CC/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2O[C@H]2C1=O.
What is the InChIKey of (2E,4E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]-N-(2-hydroxy-5-oxocyclopenten-1-yl)hepta-2,4-dienamide?
The InChIKey is RLUXWNSLMVRJNN-DYYORGOJSA-N. The full InChI is InChI=1S/C29H34N2O7/c32-21-15-16-22(33)25(21)31-24(35)13-6-1-2-9-17-29(37)18-20(26(36)27-28(29)38-27)30-23(34)14-8-7-12-19-10-4-3-5-11-19/h1-2,6-8,12-14,18-19,27-28,32,37H,3-5,9-11,15-17H2,(H,30,34)(H,31,35)/b2-1+,12-7+,13-6+,14-8+/t27-,28-,29+/m0/s1.
What are the key properties of (2E,4E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]-N-(2-hydroxy-5-oxocyclopenten-1-yl)hepta-2,4-dienamide?
(2E,4E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]-N-(2-hydroxy-5-oxocyclopenten-1-yl)hepta-2,4-dienamide has a molecular weight of 522.60 g/mol, XLogP of 2.90, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]-N-(2-hydroxy-5-oxocyclopenten-1-yl)hepta-2,4-dienamide is sourced from PubChem (CID 11375878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).