4-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoic acid

C20H25N3O4 — CID 67616772

IUPAC4-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoic acid
SMILESO=C(O)CCC=C1C[C@H]2C[C@@H](O)[C@H](/C=N\NC(=O)Nc3ccccc3)[C@H]2C1
InChIInChI=1S/C20H25N3O4/c24-18-11-14-9-13(5-4-8-19(25)26)10-16(14)17(18)12-21-23-20(27)22-15-6-2-1-3-7-15/h1-3,5-7,12,14,16-18,24H,4,8-11H2,(H,25,26)(H2,22,23,27)/b13-5?,21-12-/t14-,16-,17+,18+/m0/s1
InChIKeyIWQCLWMWPCMOBY-GNADWZKISA-N
MW371.44 g/mol
LogP2.99
Rot. Bonds6

About 4-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoic acid

4-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoic acid (PubChem CID 67616772) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoic acid.

Molecular Properties

Compound Name4-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoic acid
PubChem CID67616772
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name4-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoic acid
SMILESO=C(O)CCC=C1C[C@H]2C[C@@H](O)[C@H](/C=N\NC(=O)Nc3ccccc3)[C@H]2C1
InChIInChI=1S/C20H25N3O4/c24-18-11-14-9-13(5-4-8-19(25)26)10-16(14)17(18)12-21-23-20(27)22-15-6-2-1-3-7-15/h1-3,5-7,12,14,16-18,24H,4,8-11H2,(H,25,26)(H2,22,23,27)/b13-5?,21-12-/t14-,16-,17+,18+/m0/s1
InChIKeyIWQCLWMWPCMOBY-GNADWZKISA-N
XLogP2.99
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoic acid?
The IUPAC name of 4-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoic acid (CID 67616772) is 4-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoic acid.
What is the SMILES notation for 4-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoic acid?
The canonical SMILES for 4-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoic acid is O=C(O)CCC=C1C[C@H]2C[C@@H](O)[C@H](/C=N\NC(=O)Nc3ccccc3)[C@H]2C1.
What is the InChIKey of 4-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoic acid?
The InChIKey is IWQCLWMWPCMOBY-GNADWZKISA-N. The full InChI is InChI=1S/C20H25N3O4/c24-18-11-14-9-13(5-4-8-19(25)26)10-16(14)17(18)12-21-23-20(27)22-15-6-2-1-3-7-15/h1-3,5-7,12,14,16-18,24H,4,8-11H2,(H,25,26)(H2,22,23,27)/b13-5?,21-12-/t14-,16-,17+,18+/m0/s1.
What are the key properties of 4-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoic acid?
4-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoic acid has a molecular weight of 371.44 g/mol, XLogP of 2.99, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoic acid is sourced from PubChem (CID 67616772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).