7-[3-[2-[[2-(but-2-enoylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

C21H34N2O5 — CID 57205420

IUPAC7-[3-[2-[[2-(but-2-enoylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESCC=CC(=O)NCC(=O)NCCC1C2CCC(O2)C1CCCCCCC(=O)O
InChIInChI=1S/C21H34N2O5/c1-2-7-19(24)23-14-20(25)22-13-12-16-15(17-10-11-18(16)28-17)8-5-3-4-6-9-21(26)27/h2,7,15-18H,3-6,8-14H2,1H3,(H,22,25)(H,23,24)(H,26,27)
InChIKeyOAFDFMKCGHRJPG-UHFFFAOYSA-N
MW394.51 g/mol
LogP2.40
Rot. Bonds13

About 7-[3-[2-[[2-(but-2-enoylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

7-[3-[2-[[2-(but-2-enoylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (PubChem CID 57205420) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is 7-[3-[2-[[2-(but-2-enoylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[3-[2-[[2-(but-2-enoylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
PubChem CID57205420
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Name7-[3-[2-[[2-(but-2-enoylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESCC=CC(=O)NCC(=O)NCCC1C2CCC(O2)C1CCCCCCC(=O)O
InChIInChI=1S/C21H34N2O5/c1-2-7-19(24)23-14-20(25)22-13-12-16-15(17-10-11-18(16)28-17)8-5-3-4-6-9-21(26)27/h2,7,15-18H,3-6,8-14H2,1H3,(H,22,25)(H,23,24)(H,26,27)
InChIKeyOAFDFMKCGHRJPG-UHFFFAOYSA-N
XLogP2.40
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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)-7-[(1R,2R,3S,4S)-3-[4-[[2-(pentylsulfonylamino)acetyl]amino]butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70466696
7-[(1S,2S,3S,4R)-3-[[[2-[hexanoyl(hydroxy)amino]acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 22837373
7-[(1R,2R,3S,4S)-3-[2-[[2-(ethylamino)-2-oxoacetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54227821
(E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 14885216
(Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70591622
7-[(1S,2R,3S,4R)-3-[(pentanoylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 70411460
(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
7-[(1S,2R,3S,4R)-3-[[2-(2-phenylacetyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 54564240
(Z)-7-[(1S,2S,3R,4R)-3-(5-oxopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88784325
(Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(hexanoylamino)acetyl]amino]butyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70408662
N-[2-[(1S,2S,3R,4S)-3-(8-hydroxy-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]-2-(phenylcarbamoylamino)acetamide
CID 57136850

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-[[2-(but-2-enoylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The IUPAC name of 7-[3-[2-[[2-(but-2-enoylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (CID 57205420) is 7-[3-[2-[[2-(but-2-enoylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.
What is the SMILES notation for 7-[3-[2-[[2-(but-2-enoylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The canonical SMILES for 7-[3-[2-[[2-(but-2-enoylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is CC=CC(=O)NCC(=O)NCCC1C2CCC(O2)C1CCCCCCC(=O)O.
What is the InChIKey of 7-[3-[2-[[2-(but-2-enoylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The InChIKey is OAFDFMKCGHRJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O5/c1-2-7-19(24)23-14-20(25)22-13-12-16-15(17-10-11-18(16)28-17)8-5-3-4-6-9-21(26)27/h2,7,15-18H,3-6,8-14H2,1H3,(H,22,25)(H,23,24)(H,26,27).
What are the key properties of 7-[3-[2-[[2-(but-2-enoylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
7-[3-[2-[[2-(but-2-enoylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid has a molecular weight of 394.51 g/mol, XLogP of 2.40, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-[[2-(but-2-enoylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is sourced from PubChem (CID 57205420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).