4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoic acid

C24H39NO6 — CID 172636208

IUPAC4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCCC(=O)O
InChIInChI=1S/C24H39NO6/c1-2-3-6-10-18(26)14-15-20-19(21(27)17-22(20)28)11-7-4-5-8-12-23(29)25-16-9-13-24(30)31/h4,7,14-15,18-20,22,26,28H,2-3,5-6,8-13,16-17H2,1H3,(H,25,29)(H,30,31)/b7-4-,15-14+/t18-,19+,20+,22+/m0/s1
InChIKeyXRDXEKQITUHWGH-DDZCHIFUSA-N
MW437.58 g/mol
LogP3.15
Rot. Bonds16

About 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoic acid

4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoic acid (PubChem CID 172636208) has the molecular formula C24H39NO6 and a molecular weight of 437.58 g/mol. Its IUPAC name is 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoic acid
PubChem CID172636208
Molecular FormulaC24H39NO6
Molecular Weight437.58 g/mol
Exact Mass437.28
IUPAC Name4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCCC(=O)O
InChIInChI=1S/C24H39NO6/c1-2-3-6-10-18(26)14-15-20-19(21(27)17-22(20)28)11-7-4-5-8-12-23(29)25-16-9-13-24(30)31/h4,7,14-15,18-20,22,26,28H,2-3,5-6,8-13,16-17H2,1H3,(H,25,29)(H,30,31)/b7-4-,15-14+/t18-,19+,20+,22+/m0/s1
InChIKeyXRDXEKQITUHWGH-DDZCHIFUSA-N
XLogP3.15
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoic acid (CID 172636208) is 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoic acid is CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoic acid?
The InChIKey is XRDXEKQITUHWGH-DDZCHIFUSA-N. The full InChI is InChI=1S/C24H39NO6/c1-2-3-6-10-18(26)14-15-20-19(21(27)17-22(20)28)11-7-4-5-8-12-23(29)25-16-9-13-24(30)31/h4,7,14-15,18-20,22,26,28H,2-3,5-6,8-13,16-17H2,1H3,(H,25,29)(H,30,31)/b7-4-,15-14+/t18-,19+,20+,22+/m0/s1.
What are the key properties of 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoic acid?
4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoic acid has a molecular weight of 437.58 g/mol, XLogP of 3.15, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoic acid is sourced from PubChem (CID 172636208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).