7-[[4-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]benzoyl]amino]heptanoic acid

C26H27N3O5 — CID 10204898

IUPAC7-[[4-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]benzoyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)c1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C26H27N3O5/c30-23(31)10-6-1-2-7-15-27-24(32)20-13-11-19(12-14-20)17-22-26(34)28-21(25(33)29-22)16-18-8-4-3-5-9-18/h3-5,8-9,11-14,16-17H,1-2,6-7,10,15H2,(H,27,32)(H,28,34)(H,29,33)(H,30,31)/b21-16-,22-17-
InChIKeyISJAUZYQWPLJMW-QLBLWQCWSA-N
MW461.52 g/mol
LogP1.49
Rot. Bonds10

About 7-[[4-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]benzoyl]amino]heptanoic acid

7-[[4-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]benzoyl]amino]heptanoic acid (PubChem CID 10204898) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 7-[[4-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]benzoyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[4-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]benzoyl]amino]heptanoic acid
PubChem CID10204898
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name7-[[4-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]benzoyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)c1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C26H27N3O5/c30-23(31)10-6-1-2-7-15-27-24(32)20-13-11-19(12-14-20)17-22-26(34)28-21(25(33)29-22)16-18-8-4-3-5-9-18/h3-5,8-9,11-14,16-17H,1-2,6-7,10,15H2,(H,27,32)(H,28,34)(H,29,33)(H,30,31)/b21-16-,22-17-
InChIKeyISJAUZYQWPLJMW-QLBLWQCWSA-N
XLogP1.49
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[[4-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]benzoyl]amino]heptanoic acid with MolForge

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Related Compounds

methyl 7-[[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]benzoyl]amino]heptanoate
CID 10121461
7-[(4-hydroxybenzoyl)amino]heptanoic acid
CID 24691793
11-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]undecanoic acid
CID 6207216
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
7-[(4-carbamoylbenzoyl)amino]heptanoic acid
CID 43358997
5-[(4-acetylbenzoyl)amino]pentanoic acid
CID 119234275
7-[[4-(dimethylcarbamoyl)benzoyl]amino]heptanoic acid
CID 119350798
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
7-[[4-(2-oxoimidazolidin-1-yl)benzoyl]amino]heptanoic acid
CID 119227169
6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid
CID 3143045
4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
5-[(4-ethylbenzoyl)amino]pentanoic acid
CID 62034291

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]benzoyl]amino]heptanoic acid?
The IUPAC name of 7-[[4-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]benzoyl]amino]heptanoic acid (CID 10204898) is 7-[[4-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]benzoyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[4-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]benzoyl]amino]heptanoic acid?
The canonical SMILES for 7-[[4-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]benzoyl]amino]heptanoic acid is O=C(O)CCCCCCNC(=O)c1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)cc1.
What is the InChIKey of 7-[[4-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]benzoyl]amino]heptanoic acid?
The InChIKey is ISJAUZYQWPLJMW-QLBLWQCWSA-N. The full InChI is InChI=1S/C26H27N3O5/c30-23(31)10-6-1-2-7-15-27-24(32)20-13-11-19(12-14-20)17-22-26(34)28-21(25(33)29-22)16-18-8-4-3-5-9-18/h3-5,8-9,11-14,16-17H,1-2,6-7,10,15H2,(H,27,32)(H,28,34)(H,29,33)(H,30,31)/b21-16-,22-17-.
What are the key properties of 7-[[4-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]benzoyl]amino]heptanoic acid?
7-[[4-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]benzoyl]amino]heptanoic acid has a molecular weight of 461.52 g/mol, XLogP of 1.49, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]benzoyl]amino]heptanoic acid is sourced from PubChem (CID 10204898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).