7-[(1R,2R,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]-N-methylhept-5-enamide

C24H41N3O3 — CID 54159329

IUPAC7-[(1R,2R,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]-N-methylhept-5-enamide
SMILESCCCCCC(=O)NCC(=O)NC[C@H]1[C@H]2CC[C@H](C2)[C@H]1CC=CCCCC(=O)NC
InChIInChI=1S/C24H41N3O3/c1-3-4-7-12-23(29)27-17-24(30)26-16-21-19-14-13-18(15-19)20(21)10-8-5-6-9-11-22(28)25-2/h5,8,18-21H,3-4,6-7,9-17H2,1-2H3,(H,25,28)(H,26,30)(H,27,29)/t18-,19+,20-,21+/m1/s1
InChIKeyONHVJVMTQDSVEF-MHTWAQMVSA-N
MW419.61 g/mol
LogP3.32
Rot. Bonds14

About 7-[(1R,2R,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]-N-methylhept-5-enamide

7-[(1R,2R,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]-N-methylhept-5-enamide (PubChem CID 54159329) has the molecular formula C24H41N3O3 and a molecular weight of 419.61 g/mol. Its IUPAC name is 7-[(1R,2R,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]-N-methylhept-5-enamide.

Molecular Properties

Compound Name7-[(1R,2R,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]-N-methylhept-5-enamide
PubChem CID54159329
Molecular FormulaC24H41N3O3
Molecular Weight419.61 g/mol
Exact Mass419.31
IUPAC Name7-[(1R,2R,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]-N-methylhept-5-enamide
SMILESCCCCCC(=O)NCC(=O)NC[C@H]1[C@H]2CC[C@H](C2)[C@H]1CC=CCCCC(=O)NC
InChIInChI=1S/C24H41N3O3/c1-3-4-7-12-23(29)27-17-24(30)26-16-21-19-14-13-18(15-19)20(21)10-8-5-6-9-11-22(28)25-2/h5,8,18-21H,3-4,6-7,9-17H2,1-2H3,(H,25,28)(H,26,30)(H,27,29)/t18-,19+,20-,21+/m1/s1
InChIKeyONHVJVMTQDSVEF-MHTWAQMVSA-N
XLogP3.32
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 53.32
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'}

Analyze 7-[(1R,2R,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]-N-methylhept-5-enamide 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
7-[(1R,2S,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-6-enoic acid
CID 54298128
N-[2-[[(1R,2S,3S,4S)-3-(8-chloro-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-2-oxoethyl]hexanamide
CID 57221783
(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
(Z,2R)-7-[(1R,3R,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyhept-5-enoic acid
CID 70433581
(Z)-N-methyldec-4-enamide
CID 151338477
(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
(Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(hexanoylamino)acetyl]amino]butyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70408662
(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-[(1S,2R,4R)-3-[[3-(pentanoylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 177486391
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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]-N-methylhept-5-enamide?
The IUPAC name of 7-[(1R,2R,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]-N-methylhept-5-enamide (CID 54159329) is 7-[(1R,2R,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]-N-methylhept-5-enamide.
What is the SMILES notation for 7-[(1R,2R,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]-N-methylhept-5-enamide?
The canonical SMILES for 7-[(1R,2R,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]-N-methylhept-5-enamide is CCCCCC(=O)NCC(=O)NC[C@H]1[C@H]2CC[C@H](C2)[C@H]1CC=CCCCC(=O)NC.
What is the InChIKey of 7-[(1R,2R,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]-N-methylhept-5-enamide?
The InChIKey is ONHVJVMTQDSVEF-MHTWAQMVSA-N. The full InChI is InChI=1S/C24H41N3O3/c1-3-4-7-12-23(29)27-17-24(30)26-16-21-19-14-13-18(15-19)20(21)10-8-5-6-9-11-22(28)25-2/h5,8,18-21H,3-4,6-7,9-17H2,1-2H3,(H,25,28)(H,26,30)(H,27,29)/t18-,19+,20-,21+/m1/s1.
What are the key properties of 7-[(1R,2R,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]-N-methylhept-5-enamide?
7-[(1R,2R,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]-N-methylhept-5-enamide has a molecular weight of 419.61 g/mol, XLogP of 3.32, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]-N-methylhept-5-enamide is sourced from PubChem (CID 54159329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).