(Z)-7-[(1S,2S,3R,4R)-3-[[3-[benzoyl(ethyl)amino]propanoylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

C27H38N2O4 — CID 70408640

IUPAC(Z)-7-[(1S,2S,3R,4R)-3-[[3-[benzoyl(ethyl)amino]propanoylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESCCN(CCC(=O)NC[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C/C=C\CCCC(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C27H38N2O4/c1-2-29(27(33)20-10-6-5-7-11-20)17-16-25(30)28-19-24-22-15-14-21(18-22)23(24)12-8-3-4-9-13-26(31)32/h3,5-8,10-11,21-24H,2,4,9,12-19H2,1H3,(H,28,30)(H,31,32)/b8-3-/t21-,22+,23-,24+/m0/s1
InChIKeyHKQCZQZCIQYMBY-CQUIFEEVSA-N
MW454.61 g/mol
LogP4.52
Rot. Bonds13

About (Z)-7-[(1S,2S,3R,4R)-3-[[3-[benzoyl(ethyl)amino]propanoylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

(Z)-7-[(1S,2S,3R,4R)-3-[[3-[benzoyl(ethyl)amino]propanoylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 70408640) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,3R,4R)-3-[[3-[benzoyl(ethyl)amino]propanoylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2S,3R,4R)-3-[[3-[benzoyl(ethyl)amino]propanoylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID70408640
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name(Z)-7-[(1S,2S,3R,4R)-3-[[3-[benzoyl(ethyl)amino]propanoylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESCCN(CCC(=O)NC[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C/C=C\CCCC(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C27H38N2O4/c1-2-29(27(33)20-10-6-5-7-11-20)17-16-25(30)28-19-24-22-15-14-21(18-22)23(24)12-8-3-4-9-13-26(31)32/h3,5-8,10-11,21-24H,2,4,9,12-19H2,1H3,(H,28,30)(H,31,32)/b8-3-/t21-,22+,23-,24+/m0/s1
InChIKeyHKQCZQZCIQYMBY-CQUIFEEVSA-N
XLogP4.52
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1S,2S,3R,4R)-3-[[3-[benzoyl(ethyl)amino]propanoylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(1S,2S,3R,4R)-3-[[(2-acetamidoacetyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70408641
(Z)-7-[(1S,2S,3S,4R)-3-[(3-phenylpropanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70430067
7-[(1R,2R,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]-N-methylhept-5-enamide
CID 54159329
(Z)-7-[(1R,2R,3R,4S)-3-[[(4-anilino-4-oxobutanoyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70425945
7-[(1S,2S,3R,4R)-3-phenoxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54249380
(Z)-7-[(1S,2S,3R,4R)-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428810
(Z)-7-[(1S,2S,3R,4R)-3-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428471
(Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 58697859
7-[(1S,2S,3S,4R)-3-[[[2-(5-phenylpentanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57134031
7-[3-[(benzhydrylidenehydrazinylidene)methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57272710
(Z)-7-[(1S,2S,3S,4R)-3-[[[2-(5-phenylpentanoylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70407943
7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54028185

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2S,3R,4R)-3-[[3-[benzoyl(ethyl)amino]propanoylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2S,3R,4R)-3-[[3-[benzoyl(ethyl)amino]propanoylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 70408640) is (Z)-7-[(1S,2S,3R,4R)-3-[[3-[benzoyl(ethyl)amino]propanoylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2S,3R,4R)-3-[[3-[benzoyl(ethyl)amino]propanoylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2S,3R,4R)-3-[[3-[benzoyl(ethyl)amino]propanoylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is CCN(CCC(=O)NC[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C/C=C\CCCC(=O)O)C(=O)c1ccccc1.
What is the InChIKey of (Z)-7-[(1S,2S,3R,4R)-3-[[3-[benzoyl(ethyl)amino]propanoylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is HKQCZQZCIQYMBY-CQUIFEEVSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-2-29(27(33)20-10-6-5-7-11-20)17-16-25(30)28-19-24-22-15-14-21(18-22)23(24)12-8-3-4-9-13-26(31)32/h3,5-8,10-11,21-24H,2,4,9,12-19H2,1H3,(H,28,30)(H,31,32)/b8-3-/t21-,22+,23-,24+/m0/s1.
What are the key properties of (Z)-7-[(1S,2S,3R,4R)-3-[[3-[benzoyl(ethyl)amino]propanoylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
(Z)-7-[(1S,2S,3R,4R)-3-[[3-[benzoyl(ethyl)amino]propanoylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 454.61 g/mol, XLogP of 4.52, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2S,3R,4R)-3-[[3-[benzoyl(ethyl)amino]propanoylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 70408640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).