6-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoic acid

C21H22N2O7 — CID 3137752

IUPAC6-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccco1
InChIInChI=1S/C21H22N2O7/c24-19(25)6-2-1-3-9-22-20(26)15(23-21(27)17-5-4-10-28-17)11-14-7-8-16-18(12-14)30-13-29-16/h4-5,7-8,10-12H,1-3,6,9,13H2,(H,22,26)(H,23,27)(H,24,25)
InChIKeyCLVOSQCVGXNPJB-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.54
Rot. Bonds10

About 6-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoic acid

6-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoic acid (PubChem CID 3137752) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is 6-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoic acid
PubChem CID3137752
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name6-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccco1
InChIInChI=1S/C21H22N2O7/c24-19(25)6-2-1-3-9-22-20(26)15(23-21(27)17-5-4-10-28-17)11-14-7-8-16-18(12-14)30-13-29-16/h4-5,7-8,10-12H,1-3,6,9,13H2,(H,22,26)(H,23,27)(H,24,25)
InChIKeyCLVOSQCVGXNPJB-UHFFFAOYSA-N
XLogP2.54
TPSA127.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

6-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoate
CID 7438797
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 40509837
N-[(Z)-3-[6-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22304466
4-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 2885296
4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid
CID 2270042
N-[(Z)-3-amino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5405356
2-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 3137753
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide
CID 5448139
2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 2853606
6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid
CID 23092236
N-[1-(4-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 3126181
4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoate
CID 2270041

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 6-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoic acid (CID 3137752) is 6-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccco1.
What is the InChIKey of 6-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoic acid?
The InChIKey is CLVOSQCVGXNPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7/c24-19(25)6-2-1-3-9-22-20(26)15(23-21(27)17-5-4-10-28-17)11-14-7-8-16-18(12-14)30-13-29-16/h4-5,7-8,10-12H,1-3,6,9,13H2,(H,22,26)(H,23,27)(H,24,25).
What are the key properties of 6-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoic acid?
6-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoic acid has a molecular weight of 414.41 g/mol, XLogP of 2.54, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 3137752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).