methyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate

C25H39NO5 — CID 21038465

IUPACmethyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)CCCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)C3CCCC3)[C@H]2C1
InChIInChI=1S/C25H39NO5/c1-31-25(30)12-13-26-24(29)9-5-2-6-17-14-19-16-23(28)20(21(19)15-17)10-11-22(27)18-7-3-4-8-18/h10-11,14,18-23,27-28H,2-9,12-13,15-16H2,1H3,(H,26,29)/b11-10+/t19-,20+,21-,22+,23+/m0/s1
InChIKeyJDKUIGMXZXEXEV-PKQWKRQISA-N
MW433.59 g/mol
LogP3.28
Rot. Bonds11

About methyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate

methyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate (PubChem CID 21038465) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is methyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate
PubChem CID21038465
Molecular FormulaC25H39NO5
Molecular Weight433.59 g/mol
Exact Mass433.28
IUPAC Namemethyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)CCCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)C3CCCC3)[C@H]2C1
InChIInChI=1S/C25H39NO5/c1-31-25(30)12-13-26-24(29)9-5-2-6-17-14-19-16-23(28)20(21(19)15-17)10-11-22(27)18-7-3-4-8-18/h10-11,14,18-23,27-28H,2-9,12-13,15-16H2,1H3,(H,26,29)/b11-10+/t19-,20+,21-,22+,23+/m0/s1
InChIKeyJDKUIGMXZXEXEV-PKQWKRQISA-N
XLogP3.28
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 53.28
H-Bond Donors ≤ 53
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 methyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
The IUPAC name of methyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate (CID 21038465) is methyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate.
What is the SMILES notation for methyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
The canonical SMILES for methyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate is COC(=O)CCNC(=O)CCCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)C3CCCC3)[C@H]2C1.
What is the InChIKey of methyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
The InChIKey is JDKUIGMXZXEXEV-PKQWKRQISA-N. The full InChI is InChI=1S/C25H39NO5/c1-31-25(30)12-13-26-24(29)9-5-2-6-17-14-19-16-23(28)20(21(19)15-17)10-11-22(27)18-7-3-4-8-18/h10-11,14,18-23,27-28H,2-9,12-13,15-16H2,1H3,(H,26,29)/b11-10+/t19-,20+,21-,22+,23+/m0/s1.
What are the key properties of methyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
methyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate has a molecular weight of 433.59 g/mol, XLogP of 3.28, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate is sourced from PubChem (CID 21038465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).