7-[(1S,2S,3R,4R)-3-[[[2-[3-(4-hydroxyphenyl)propanoylamino]acetyl]amino]methyl]-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

C26H34N2O6 — CID 57088807

IUPAC7-[(1S,2S,3R,4R)-3-[[[2-[3-(4-hydroxyphenyl)propanoylamino]acetyl]amino]methyl]-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1[C@@H](CNC(=O)CNC(=O)CCc2ccc(O)cc2)[C@H]2CC[C@@H]1C2=O
InChIInChI=1S/C26H34N2O6/c29-18-10-7-17(8-11-18)9-14-23(30)28-16-24(31)27-15-22-19(20-12-13-21(22)26(20)34)5-3-1-2-4-6-25(32)33/h1,3,7-8,10-11,19-22,29H,2,4-6,9,12-16H2,(H,27,31)(H,28,30)(H,32,33)/t19-,20+,21-,22-/m1/s1
InChIKeyIHNZMQJPTLDUGQ-CIAFKFPVSA-N
MW470.57 g/mol
LogP2.60
Rot. Bonds13

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

7-[(1S,2S,3R,4R)-3-[[[2-[3-(4-hydroxyphenyl)propanoylamino]acetyl]amino]methyl]-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 57088807) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is 7-[(1S,2S,3R,4R)-3-[[[2-[3-(4-hydroxyphenyl)propanoylamino]acetyl]amino]methyl]-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1S,2S,3R,4R)-3-[[[2-[3-(4-hydroxyphenyl)propanoylamino]acetyl]amino]methyl]-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID57088807
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Name7-[(1S,2S,3R,4R)-3-[[[2-[3-(4-hydroxyphenyl)propanoylamino]acetyl]amino]methyl]-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1[C@@H](CNC(=O)CNC(=O)CCc2ccc(O)cc2)[C@H]2CC[C@@H]1C2=O
InChIInChI=1S/C26H34N2O6/c29-18-10-7-17(8-11-18)9-14-23(30)28-16-24(31)27-15-22-19(20-12-13-21(22)26(20)34)5-3-1-2-4-6-25(32)33/h1,3,7-8,10-11,19-22,29H,2,4-6,9,12-16H2,(H,27,31)(H,28,30)(H,32,33)/t19-,20+,21-,22-/m1/s1
InChIKeyIHNZMQJPTLDUGQ-CIAFKFPVSA-N
XLogP2.60
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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
(Z)-7-[(1S,2S,3S,4R)-3-[(3-phenylpropanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70430067
(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
(Z)-7-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70590322
(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-[(1R,2R,3S,4S)-3-formyl-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 88671862
(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
(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
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-[[[2-(butylcarbamoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67834062
(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanethioylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88642409
(E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 14885216

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3R,4R)-3-[[[2-[3-(4-hydroxyphenyl)propanoylamino]acetyl]amino]methyl]-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of 7-[(1S,2S,3R,4R)-3-[[[2-[3-(4-hydroxyphenyl)propanoylamino]acetyl]amino]methyl]-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 57088807) is 7-[(1S,2S,3R,4R)-3-[[[2-[3-(4-hydroxyphenyl)propanoylamino]acetyl]amino]methyl]-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1S,2S,3R,4R)-3-[[[2-[3-(4-hydroxyphenyl)propanoylamino]acetyl]amino]methyl]-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1S,2S,3R,4R)-3-[[[2-[3-(4-hydroxyphenyl)propanoylamino]acetyl]amino]methyl]-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is O=C(O)CCCC=CC[C@H]1[C@@H](CNC(=O)CNC(=O)CCc2ccc(O)cc2)[C@H]2CC[C@@H]1C2=O.
What is the InChIKey of 7-[(1S,2S,3R,4R)-3-[[[2-[3-(4-hydroxyphenyl)propanoylamino]acetyl]amino]methyl]-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is IHNZMQJPTLDUGQ-CIAFKFPVSA-N. The full InChI is InChI=1S/C26H34N2O6/c29-18-10-7-17(8-11-18)9-14-23(30)28-16-24(31)27-15-22-19(20-12-13-21(22)26(20)34)5-3-1-2-4-6-25(32)33/h1,3,7-8,10-11,19-22,29H,2,4-6,9,12-16H2,(H,27,31)(H,28,30)(H,32,33)/t19-,20+,21-,22-/m1/s1.
What are the key properties of 7-[(1S,2S,3R,4R)-3-[[[2-[3-(4-hydroxyphenyl)propanoylamino]acetyl]amino]methyl]-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
7-[(1S,2S,3R,4R)-3-[[[2-[3-(4-hydroxyphenyl)propanoylamino]acetyl]amino]methyl]-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 470.57 g/mol, XLogP of 2.60, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,3R,4R)-3-[[[2-[3-(4-hydroxyphenyl)propanoylamino]acetyl]amino]methyl]-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 57088807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).