(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C24H40N2O5 — CID 67834044

IUPAC(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCCC(=O)NC(C)(C)C(=O)NC[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C24H40N2O5/c1-4-5-8-12-21(27)26-24(2,3)23(30)25-16-18-17(19-14-15-20(18)31-19)11-9-6-7-10-13-22(28)29/h6,9,17-20H,4-5,7-8,10-16H2,1-3H3,(H,25,30)(H,26,27)(H,28,29)/b9-6-/t17-,18+,19-,20+/m1/s1
InChIKeyPBQRCQNGJVQACS-YJAMGCPASA-N
MW436.59 g/mol
LogP3.57
Rot. Bonds14

About (Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 67834044) has the molecular formula C24H40N2O5 and a molecular weight of 436.59 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID67834044
Molecular FormulaC24H40N2O5
Molecular Weight436.59 g/mol
Exact Mass436.29
IUPAC Name(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCCC(=O)NC(C)(C)C(=O)NC[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C24H40N2O5/c1-4-5-8-12-21(27)26-24(2,3)23(30)25-16-18-17(19-14-15-20(18)31-19)11-9-6-7-10-13-22(28)29/h6,9,17-20H,4-5,7-8,10-16H2,1-3H3,(H,25,30)(H,26,27)(H,28,29)/b9-6-/t17-,18+,19-,20+/m1/s1
InChIKeyPBQRCQNGJVQACS-YJAMGCPASA-N
XLogP3.57
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.57
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 (Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid with MolForge

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Related Compounds

7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54188926
(E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 14885216
(Z)-7-[(1R,2R,3S,4R)-3-[[[3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70426104
7-[(1R,2R,3R,4S)-3-[[[3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 56615985
(Z)-7-[(1S,2R,4R)-3-[[3-(pentanoylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 177486391
(Z)-7-[(1R,2R,3R,4S)-3-[[[2-methyl-3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70425251
(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(butylcarbamoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67834062
(Z)-7-[(1R,2R,3R,4S)-3-[[2-(hexanethioylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88662239
(Z)-7-[(1R,2R,3R,4S)-3-[[2-(pentylsulfonylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70466706
(Z)-7-[(1S,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420
7-[(1R,2R,3R,4S)-3-[[[3-(butoxyamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57037434
(Z)-7-[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411961

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 67834044) is (Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CCCCCC(=O)NC(C)(C)C(=O)NC[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is PBQRCQNGJVQACS-YJAMGCPASA-N. The full InChI is InChI=1S/C24H40N2O5/c1-4-5-8-12-21(27)26-24(2,3)23(30)25-16-18-17(19-14-15-20(18)31-19)11-9-6-7-10-13-22(28)29/h6,9,17-20H,4-5,7-8,10-16H2,1-3H3,(H,25,30)(H,26,27)(H,28,29)/b9-6-/t17-,18+,19-,20+/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 436.59 g/mol, XLogP of 3.57, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 67834044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).