(2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid

C26H45NO5 — CID 25425026

IUPAC(2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@H](C(=O)O)[C@H](C)CC
InChIInChI=1S/C26H45NO5/c1-4-6-9-12-21(28)17-15-20-16-18-23(29)22(20)13-10-7-8-11-14-24(30)27-25(26(31)32)19(3)5-2/h15,17,19-22,25,28H,4-14,16,18H2,1-3H3,(H,27,30)(H,31,32)/b17-15+/t19-,20+,21+,22-,25-/m1/s1
InChIKeyJHROCXRVEIGATO-DFZWZFLDSA-N
MW451.65 g/mol
LogP5.04
Rot. Bonds17

About (2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid

(2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid (PubChem CID 25425026) has the molecular formula C26H45NO5 and a molecular weight of 451.65 g/mol. Its IUPAC name is (2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid
PubChem CID25425026
Molecular FormulaC26H45NO5
Molecular Weight451.65 g/mol
Exact Mass451.33
IUPAC Name(2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@H](C(=O)O)[C@H](C)CC
InChIInChI=1S/C26H45NO5/c1-4-6-9-12-21(28)17-15-20-16-18-23(29)22(20)13-10-7-8-11-14-24(30)27-25(26(31)32)19(3)5-2/h15,17,19-22,25,28H,4-14,16,18H2,1-3H3,(H,27,30)(H,31,32)/b17-15+/t19-,20+,21+,22-,25-/m1/s1
InChIKeyJHROCXRVEIGATO-DFZWZFLDSA-N
XLogP5.04
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.65
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate
CID 3369543
4-[[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 3487933
7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(2-phenylethyl)heptanamide
CID 135639142
2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid
CID 90679496
7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide
CID 3808302
trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 22808740
7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide
CID 3664333
7-[(1S,2R)-2-[(E)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid
CID 70601999
trans-(2R,3R)-2-[7-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-7-oxoheptyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 11874038
trans-(2R,3R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-[7-oxo-7-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]heptyl]cyclopentan-1-one
CID 25424948
3-(3-hydroxyoct-1-enyl)-2-[7-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)heptyl]cyclopentan-1-one
CID 3734923
N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide
CID 163153226

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid?
The IUPAC name of (2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid (CID 25425026) is (2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid is CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@H](C(=O)O)[C@H](C)CC.
What is the InChIKey of (2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid?
The InChIKey is JHROCXRVEIGATO-DFZWZFLDSA-N. The full InChI is InChI=1S/C26H45NO5/c1-4-6-9-12-21(28)17-15-20-16-18-23(29)22(20)13-10-7-8-11-14-24(30)27-25(26(31)32)19(3)5-2/h15,17,19-22,25,28H,4-14,16,18H2,1-3H3,(H,27,30)(H,31,32)/b17-15+/t19-,20+,21+,22-,25-/m1/s1.
What are the key properties of (2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid?
(2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid has a molecular weight of 451.65 g/mol, XLogP of 5.04, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 25425026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).