7-[(1R,2R)-2-[2-[4-(carbamoylamino)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid

C21H28N2O4 — CID 70004254

IUPAC7-[(1R,2R)-2-[2-[4-(carbamoylamino)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid
SMILESNC(=O)Nc1ccc(C=C[C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)cc1
InChIInChI=1S/C21H28N2O4/c22-21(27)23-17-12-8-15(9-13-17)7-10-16-11-14-19(24)18(16)5-3-1-2-4-6-20(25)26/h7-10,12-13,16,18H,1-6,11,14H2,(H,25,26)(H3,22,23,27)/t16-,18+/m0/s1
InChIKeyCIUDNSFIJRITJF-FUHWJXTLSA-N
MW372.47 g/mol
LogP4.21
Rot. Bonds10

About 7-[(1R,2R)-2-[2-[4-(carbamoylamino)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid

7-[(1R,2R)-2-[2-[4-(carbamoylamino)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 70004254) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[2-[4-(carbamoylamino)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[2-[4-(carbamoylamino)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID70004254
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name7-[(1R,2R)-2-[2-[4-(carbamoylamino)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid
SMILESNC(=O)Nc1ccc(C=C[C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)cc1
InChIInChI=1S/C21H28N2O4/c22-21(27)23-17-12-8-15(9-13-17)7-10-16-11-14-19(24)18(16)5-3-1-2-4-6-20(25)26/h7-10,12-13,16,18H,1-6,11,14H2,(H,25,26)(H3,22,23,27)/t16-,18+/m0/s1
InChIKeyCIUDNSFIJRITJF-FUHWJXTLSA-N
XLogP4.21
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 7-[(1R,2R)-2-[2-[4-(carbamoylamino)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R)-2-[2-[4-(carbamoylamino)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid (CID 70004254) is 7-[(1R,2R)-2-[2-[4-(carbamoylamino)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[2-[4-(carbamoylamino)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[2-[4-(carbamoylamino)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid is NC(=O)Nc1ccc(C=C[C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)cc1.
What is the InChIKey of 7-[(1R,2R)-2-[2-[4-(carbamoylamino)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is CIUDNSFIJRITJF-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H28N2O4/c22-21(27)23-17-12-8-15(9-13-17)7-10-16-11-14-19(24)18(16)5-3-1-2-4-6-20(25)26/h7-10,12-13,16,18H,1-6,11,14H2,(H,25,26)(H3,22,23,27)/t16-,18+/m0/s1.
What are the key properties of 7-[(1R,2R)-2-[2-[4-(carbamoylamino)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2R)-2-[2-[4-(carbamoylamino)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 372.47 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[2-[4-(carbamoylamino)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 70004254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).