(E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C23H38N2O4S — CID 14885216

IUPAC(E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCCCC(=S)NCC(=O)NCC1C2CCC(O2)C1C/C=C/CCCC(=O)O
InChIInChI=1S/C23H38N2O4S/c1-2-3-4-8-11-22(30)25-16-21(26)24-15-18-17(19-13-14-20(18)29-19)10-7-5-6-9-12-23(27)28/h5,7,17-20H,2-4,6,8-16H2,1H3,(H,24,26)(H,25,30)(H,27,28)/b7-5+
InChIKeyHRDSTLFKRWABMM-FNORWQNLSA-N
MW438.63 g/mol
LogP3.98
Rot. Bonds15

About (E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

(E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 14885216) has the molecular formula C23H38N2O4S and a molecular weight of 438.63 g/mol. Its IUPAC name is (E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID14885216
Molecular FormulaC23H38N2O4S
Molecular Weight438.63 g/mol
Exact Mass438.26
IUPAC Name(E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCCCC(=S)NCC(=O)NCC1C2CCC(O2)C1C/C=C/CCCC(=O)O
InChIInChI=1S/C23H38N2O4S/c1-2-3-4-8-11-22(30)25-16-21(26)24-15-18-17(19-13-14-20(18)29-19)10-7-5-6-9-12-23(27)28/h5,7,17-20H,2-4,6,8-16H2,1H3,(H,24,26)(H,25,30)(H,27,28)/b7-5+
InChIKeyHRDSTLFKRWABMM-FNORWQNLSA-N
XLogP3.98
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.63
LogP ≤ 53.98
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(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)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88642409
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-[(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
(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-[(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-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67834044
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
N-[2-[[(1R,2S,3S,4S)-3-(8-chloro-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-2-oxoethyl]hexanamide
CID 57221783
7-[(1R,2R,3S,4S)-3-[2-[[2-(hexanethioylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 57186056
(Z,2R)-7-[(1R,3R,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyhept-5-enoic acid
CID 70433581
(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

Frequently Asked Questions

What is the IUPAC name of (E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 14885216) is (E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CCCCCCC(=S)NCC(=O)NCC1C2CCC(O2)C1C/C=C/CCCC(=O)O.
What is the InChIKey of (E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is HRDSTLFKRWABMM-FNORWQNLSA-N. The full InChI is InChI=1S/C23H38N2O4S/c1-2-3-4-8-11-22(30)25-16-21(26)24-15-18-17(19-13-14-20(18)29-19)10-7-5-6-9-12-23(27)28/h5,7,17-20H,2-4,6,8-16H2,1H3,(H,24,26)(H,25,30)(H,27,28)/b7-5+.
What are the key properties of (E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 438.63 g/mol, XLogP of 3.98, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 14885216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).