6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]cyclopentyl]oxyhexanoic acid

C26H35NO5 — CID 121270291

IUPAC6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]cyclopentyl]oxyhexanoic acid
SMILES[2H]C(C1CCCC1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C
InChIInChI=1S/C26H35NO5/c1-19(2)27(26(30)21-14-12-20(13-15-21)23-10-7-17-32-23)18-22-8-6-9-24(22)31-16-5-3-4-11-25(28)29/h7,10,12-15,17,19,22,24H,3-6,8-9,11,16,18H2,1-2H3,(H,28,29)/i18D
InChIKeyNOMYZNXSANNGSI-VAAKKRCDSA-N
MW442.57 g/mol
LogP5.63
Rot. Bonds12

About 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]cyclopentyl]oxyhexanoic acid

6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]cyclopentyl]oxyhexanoic acid (PubChem CID 121270291) has the molecular formula C26H35NO5 and a molecular weight of 442.57 g/mol. Its IUPAC name is 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]cyclopentyl]oxyhexanoic acid.

Molecular Properties

Compound Name6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]cyclopentyl]oxyhexanoic acid
PubChem CID121270291
Molecular FormulaC26H35NO5
Molecular Weight442.57 g/mol
Exact Mass442.26
IUPAC Name6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]cyclopentyl]oxyhexanoic acid
SMILES[2H]C(C1CCCC1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C
InChIInChI=1S/C26H35NO5/c1-19(2)27(26(30)21-14-12-20(13-15-21)23-10-7-17-32-23)18-22-8-6-9-24(22)31-16-5-3-4-11-25(28)29/h7,10,12-15,17,19,22,24H,3-6,8-9,11,16,18H2,1-2H3,(H,28,29)/i18D
InChIKeyNOMYZNXSANNGSI-VAAKKRCDSA-N
XLogP5.63
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.57
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]cyclopentyl]oxyhexanoic acid?
The IUPAC name of 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]cyclopentyl]oxyhexanoic acid (CID 121270291) is 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]cyclopentyl]oxyhexanoic acid.
What is the SMILES notation for 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]cyclopentyl]oxyhexanoic acid?
The canonical SMILES for 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]cyclopentyl]oxyhexanoic acid is [2H]C(C1CCCC1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C.
What is the InChIKey of 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]cyclopentyl]oxyhexanoic acid?
The InChIKey is NOMYZNXSANNGSI-VAAKKRCDSA-N. The full InChI is InChI=1S/C26H35NO5/c1-19(2)27(26(30)21-14-12-20(13-15-21)23-10-7-17-32-23)18-22-8-6-9-24(22)31-16-5-3-4-11-25(28)29/h7,10,12-15,17,19,22,24H,3-6,8-9,11,16,18H2,1-2H3,(H,28,29)/i18D.
What are the key properties of 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]cyclopentyl]oxyhexanoic acid?
6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]cyclopentyl]oxyhexanoic acid has a molecular weight of 442.57 g/mol, XLogP of 5.63, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]cyclopentyl]oxyhexanoic acid is sourced from PubChem (CID 121270291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).