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

C26H41NO5 — CID 21038466

IUPACmethyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-4-cyclopentyl-3-hydroxybut-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)CC3CCCC3)[C@H]2C1
InChIInChI=1S/C26H41NO5/c1-32-26(31)12-13-27-25(30)9-5-4-8-19-14-20-17-24(29)22(23(20)16-19)11-10-21(28)15-18-6-2-3-7-18/h10-11,14,18,20-24,28-29H,2-9,12-13,15-17H2,1H3,(H,27,30)/b11-10+/t20-,21+,22+,23-,24+/m0/s1
InChIKeyHHPBOBWJAVRPKE-UGRAUTIKSA-N
MW447.62 g/mol
LogP3.67
Rot. Bonds12

About methyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-4-cyclopentyl-3-hydroxybut-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)-4-cyclopentyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate (PubChem CID 21038466) has the molecular formula C26H41NO5 and a molecular weight of 447.62 g/mol. Its IUPAC name is methyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-4-cyclopentyl-3-hydroxybut-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)-4-cyclopentyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate
PubChem CID21038466
Molecular FormulaC26H41NO5
Molecular Weight447.62 g/mol
Exact Mass447.30
IUPAC Namemethyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-4-cyclopentyl-3-hydroxybut-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)CC3CCCC3)[C@H]2C1
InChIInChI=1S/C26H41NO5/c1-32-26(31)12-13-27-25(30)9-5-4-8-19-14-20-17-24(29)22(23(20)16-19)11-10-21(28)15-18-6-2-3-7-18/h10-11,14,18,20-24,28-29H,2-9,12-13,15-17H2,1H3,(H,27,30)/b11-10+/t20-,21+,22+,23-,24+/m0/s1
InChIKeyHHPBOBWJAVRPKE-UGRAUTIKSA-N
XLogP3.67
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 53.67
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)-4-cyclopentyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-4-cyclopentyl-3-hydroxybut-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)-4-cyclopentyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate (CID 21038466) is methyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-4-cyclopentyl-3-hydroxybut-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)-4-cyclopentyl-3-hydroxybut-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)-4-cyclopentyl-3-hydroxybut-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)CC3CCCC3)[C@H]2C1.
What is the InChIKey of methyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
The InChIKey is HHPBOBWJAVRPKE-UGRAUTIKSA-N. The full InChI is InChI=1S/C26H41NO5/c1-32-26(31)12-13-27-25(30)9-5-4-8-19-14-20-17-24(29)22(23(20)16-19)11-10-21(28)15-18-6-2-3-7-18/h10-11,14,18,20-24,28-29H,2-9,12-13,15-17H2,1H3,(H,27,30)/b11-10+/t20-,21+,22+,23-,24+/m0/s1.
What are the key properties of methyl 3-[5-[(3aS,5R,6R,6aS)-6-[(E,3S)-4-cyclopentyl-3-hydroxybut-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)-4-cyclopentyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate has a molecular weight of 447.62 g/mol, XLogP of 3.67, 12 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)-4-cyclopentyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate is sourced from PubChem (CID 21038466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).