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

C19H30N2O4 — CID 70408641

IUPAC(Z)-7-[(1S,2S,3R,4R)-3-[[(2-acetamidoacetyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESCC(=O)NCC(=O)NC[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C19H30N2O4/c1-13(22)20-12-18(23)21-11-17-15-9-8-14(10-15)16(17)6-4-2-3-5-7-19(24)25/h2,4,14-17H,3,5-12H2,1H3,(H,20,22)(H,21,23)(H,24,25)/b4-2-/t14-,15+,16-,17+/m0/s1
InChIKeyMFZVTHVNNHPFEM-ITSFHSNJSA-N
MW350.46 g/mol
LogP2.10
Rot. Bonds10

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

(Z)-7-[(1S,2S,3R,4R)-3-[[(2-acetamidoacetyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 70408641) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,3R,4R)-3-[[(2-acetamidoacetyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2S,3R,4R)-3-[[(2-acetamidoacetyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID70408641
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name(Z)-7-[(1S,2S,3R,4R)-3-[[(2-acetamidoacetyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESCC(=O)NCC(=O)NC[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C19H30N2O4/c1-13(22)20-12-18(23)21-11-17-15-9-8-14(10-15)16(17)6-4-2-3-5-7-19(24)25/h2,4,14-17H,3,5-12H2,1H3,(H,20,22)(H,21,23)(H,24,25)/b4-2-/t14-,15+,16-,17+/m0/s1
InChIKeyMFZVTHVNNHPFEM-ITSFHSNJSA-N
XLogP2.10
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[(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,2S,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-6-enoic acid
CID 54298128
(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-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid
CID 88676999
(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
(E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70360504
7-[(1R,2R,3R,4S)-3-[[[2-(butoxycarbonylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54364844
(Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 88657565
7-[(1S,2S,3R,4R)-3-(cyclopentyloxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54355703
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

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2S,3R,4R)-3-[[(2-acetamidoacetyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2S,3R,4R)-3-[[(2-acetamidoacetyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 70408641) is (Z)-7-[(1S,2S,3R,4R)-3-[[(2-acetamidoacetyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2S,3R,4R)-3-[[(2-acetamidoacetyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2S,3R,4R)-3-[[(2-acetamidoacetyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is CC(=O)NCC(=O)NC[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1S,2S,3R,4R)-3-[[(2-acetamidoacetyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is MFZVTHVNNHPFEM-ITSFHSNJSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-13(22)20-12-18(23)21-11-17-15-9-8-14(10-15)16(17)6-4-2-3-5-7-19(24)25/h2,4,14-17H,3,5-12H2,1H3,(H,20,22)(H,21,23)(H,24,25)/b4-2-/t14-,15+,16-,17+/m0/s1.
What are the key properties of (Z)-7-[(1S,2S,3R,4R)-3-[[(2-acetamidoacetyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
(Z)-7-[(1S,2S,3R,4R)-3-[[(2-acetamidoacetyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 350.46 g/mol, XLogP of 2.10, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2S,3R,4R)-3-[[(2-acetamidoacetyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 70408641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).