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

C40H38N4O8 — CID 22304466

IUPACN-[(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
SMILESO=C(NCCCCCCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIInChI=1S/C40H38N4O8/c45-37(29-11-5-3-6-12-29)43-31(21-27-15-17-33-35(23-27)51-25-49-33)39(47)41-19-9-1-2-10-20-42-40(48)32(44-38(46)30-13-7-4-8-14-30)22-28-16-18-34-36(24-28)52-26-50-34/h3-8,11-18,21-24H,1-2,9-10,19-20,25-26H2,(H,41,47)(H,42,48)(H,43,45)(H,44,46)/b31-21-,32-22+
InChIKeyGOXRUOUPSLQXMT-MXEGIGMXSA-N
MW702.76 g/mol
LogP5.18
Rot. Bonds15

About 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

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 (PubChem CID 22304466) has the molecular formula C40H38N4O8 and a molecular weight of 702.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID22304466
Molecular FormulaC40H38N4O8
Molecular Weight702.76 g/mol
Exact Mass702.27
IUPAC NameN-[(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
SMILESO=C(NCCCCCCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIInChI=1S/C40H38N4O8/c45-37(29-11-5-3-6-12-29)43-31(21-27-15-17-33-35(23-27)51-25-49-33)39(47)41-19-9-1-2-10-20-42-40(48)32(44-38(46)30-13-7-4-8-14-30)22-28-16-18-34-36(24-28)52-26-50-34/h3-8,11-18,21-24H,1-2,9-10,19-20,25-26H2,(H,41,47)(H,42,48)(H,43,45)(H,44,46)/b31-21-,32-22+
InChIKeyGOXRUOUPSLQXMT-MXEGIGMXSA-N
XLogP5.18
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.76
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 2853606
4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid
CID 2270042
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(2-phenylhydrazinyl)prop-1-en-2-yl]benzamide
CID 5466767
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6019913
6-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoic acid
CID 3137752
N-[(Z)-3-[(2-acetamidophenyl)methylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19057676
4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoate
CID 2270041
3-[[3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]propyl acetate
CID 2887489
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-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6367639
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5337499

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCCCCCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is GOXRUOUPSLQXMT-MXEGIGMXSA-N. The full InChI is InChI=1S/C40H38N4O8/c45-37(29-11-5-3-6-12-29)43-31(21-27-15-17-33-35(23-27)51-25-49-33)39(47)41-19-9-1-2-10-20-42-40(48)32(44-38(46)30-13-7-4-8-14-30)22-28-16-18-34-36(24-28)52-26-50-34/h3-8,11-18,21-24H,1-2,9-10,19-20,25-26H2,(H,41,47)(H,42,48)(H,43,45)(H,44,46)/b31-21-,32-22+.
What are the key properties of 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?
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 has a molecular weight of 702.76 g/mol, XLogP of 5.18, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22304466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).