7-[(1R,2S,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-6-enoic acid

C23H38N2O4 — CID 54298128

IUPAC7-[(1R,2S,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-6-enoic acid
SMILESCCCCCC(=O)NCC(=O)NC[C@H]1[C@H]2CC[C@H](C2)[C@H]1C=CCCCCC(=O)O
InChIInChI=1S/C23H38N2O4/c1-2-3-6-10-21(26)25-16-22(27)24-15-20-18-13-12-17(14-18)19(20)9-7-4-5-8-11-23(28)29/h7,9,17-20H,2-6,8,10-16H2,1H3,(H,24,27)(H,25,26)(H,28,29)/t17-,18+,19-,20+/m1/s1
InChIKeySCFJQWRGKFVQPS-WCIQWLHISA-N
MW406.57 g/mol
LogP3.66
Rot. Bonds14

About 7-[(1R,2S,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-6-enoic acid

7-[(1R,2S,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-6-enoic acid (PubChem CID 54298128) has the molecular formula C23H38N2O4 and a molecular weight of 406.57 g/mol. Its IUPAC name is 7-[(1R,2S,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-6-enoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-6-enoic acid
PubChem CID54298128
Molecular FormulaC23H38N2O4
Molecular Weight406.57 g/mol
Exact Mass406.28
IUPAC Name7-[(1R,2S,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-6-enoic acid
SMILESCCCCCC(=O)NCC(=O)NC[C@H]1[C@H]2CC[C@H](C2)[C@H]1C=CCCCCC(=O)O
InChIInChI=1S/C23H38N2O4/c1-2-3-6-10-21(26)25-16-22(27)24-15-20-18-13-12-17(14-18)19(20)9-7-4-5-8-11-23(28)29/h7,9,17-20H,2-6,8,10-16H2,1H3,(H,24,27)(H,25,26)(H,28,29)/t17-,18+,19-,20+/m1/s1
InChIKeySCFJQWRGKFVQPS-WCIQWLHISA-N
XLogP3.66
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.66
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-[[(2-acetamidoacetyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70408641
(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
2-[[(Z)-octadec-9-enoyl]amino]acetic acid
CID 6436908
2-[[(Z)-octadec-11-enoyl]amino]acetic acid
CID 135240006
(6E,12Z)-octadeca-6,12-dienoic acid
CID 101251526
(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
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
heptacos-7-enoic acid
CID 169277112
(Z)-(1,2,3,7,8-13C5)octadec-9-enoic acid
CID 117064632

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-6-enoic acid?
The IUPAC name of 7-[(1R,2S,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-6-enoic acid (CID 54298128) is 7-[(1R,2S,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-6-enoic acid.
What is the SMILES notation for 7-[(1R,2S,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-6-enoic acid?
The canonical SMILES for 7-[(1R,2S,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-6-enoic acid is CCCCCC(=O)NCC(=O)NC[C@H]1[C@H]2CC[C@H](C2)[C@H]1C=CCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2S,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-6-enoic acid?
The InChIKey is SCFJQWRGKFVQPS-WCIQWLHISA-N. The full InChI is InChI=1S/C23H38N2O4/c1-2-3-6-10-21(26)25-16-22(27)24-15-20-18-13-12-17(14-18)19(20)9-7-4-5-8-11-23(28)29/h7,9,17-20H,2-6,8,10-16H2,1H3,(H,24,27)(H,25,26)(H,28,29)/t17-,18+,19-,20+/m1/s1.
What are the key properties of 7-[(1R,2S,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-6-enoic acid?
7-[(1R,2S,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-6-enoic acid has a molecular weight of 406.57 g/mol, XLogP of 3.66, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-6-enoic acid is sourced from PubChem (CID 54298128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).