7-[(1R,2R,3R,4S)-3-[[[3-(butoxyamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C21H34N2O5S — CID 57037434

IUPAC7-[(1R,2R,3R,4S)-3-[[[3-(butoxyamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCONC(=S)CC(=O)NC[C@H]1[C@@H](CC=CCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C21H34N2O5S/c1-2-3-12-27-23-20(29)13-19(24)22-14-16-15(17-10-11-18(16)28-17)8-6-4-5-7-9-21(25)26/h4,6,15-18H,2-3,5,7-14H2,1H3,(H,22,24)(H,23,29)(H,25,26)/t15-,16+,17-,18+/m1/s1
InChIKeyGUHHNXXVVVEZDF-XDNAFOTISA-N
MW426.58 g/mol
LogP3.14
Rot. Bonds14

About 7-[(1R,2R,3R,4S)-3-[[[3-(butoxyamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

7-[(1R,2R,3R,4S)-3-[[[3-(butoxyamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 57037434) has the molecular formula C21H34N2O5S and a molecular weight of 426.58 g/mol. Its IUPAC name is 7-[(1R,2R,3R,4S)-3-[[[3-(butoxyamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,4S)-3-[[[3-(butoxyamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID57037434
Molecular FormulaC21H34N2O5S
Molecular Weight426.58 g/mol
Exact Mass426.22
IUPAC Name7-[(1R,2R,3R,4S)-3-[[[3-(butoxyamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCONC(=S)CC(=O)NC[C@H]1[C@@H](CC=CCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C21H34N2O5S/c1-2-3-12-27-23-20(29)13-19(24)22-14-16-15(17-10-11-18(16)28-17)8-6-4-5-7-9-21(25)26/h4,6,15-18H,2-3,5,7-14H2,1H3,(H,22,24)(H,23,29)(H,25,26)/t15-,16+,17-,18+/m1/s1
InChIKeyGUHHNXXVVVEZDF-XDNAFOTISA-N
XLogP3.14
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 7-[(1R,2R,3R,4S)-3-[[[3-(butoxyamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid with MolForge

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Related Compounds

(E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 14885216
(Z)-7-[(1R,2R,3S,4R)-3-[[[3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70426104
7-[(1R,2R,3R,4S)-3-[[[3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 56615985
(Z)-7-[(1S,2R,4R)-3-[[3-(pentanoylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 177486391
(Z)-7-[(1R,2R,3R,4S)-3-[[2-(hexanethioylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88662239
(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,3S,4S)-3-[[2-(butylcarbamothioyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88720052
(Z)-7-[(1R,2R,3S,4S)-3-[4-(butylcarbamothioyloxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88703109
(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67834044
(Z)-7-[(1R,2R,3R,4S)-3-[[[2-methyl-3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70425251
(Z)-7-[(1S,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420
N'-[[(1S,2R,3R,4R)-3-[(Z)-7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-N-pentylpropanediamide
CID 88655187

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,4S)-3-[[[3-(butoxyamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R,4S)-3-[[[3-(butoxyamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 57037434) is 7-[(1R,2R,3R,4S)-3-[[[3-(butoxyamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,4S)-3-[[[3-(butoxyamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R,4S)-3-[[[3-(butoxyamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CCCCONC(=S)CC(=O)NC[C@H]1[C@@H](CC=CCCCC(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 7-[(1R,2R,3R,4S)-3-[[[3-(butoxyamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is GUHHNXXVVVEZDF-XDNAFOTISA-N. The full InChI is InChI=1S/C21H34N2O5S/c1-2-3-12-27-23-20(29)13-19(24)22-14-16-15(17-10-11-18(16)28-17)8-6-4-5-7-9-21(25)26/h4,6,15-18H,2-3,5,7-14H2,1H3,(H,22,24)(H,23,29)(H,25,26)/t15-,16+,17-,18+/m1/s1.
What are the key properties of 7-[(1R,2R,3R,4S)-3-[[[3-(butoxyamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
7-[(1R,2R,3R,4S)-3-[[[3-(butoxyamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 426.58 g/mol, XLogP of 3.14, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,4S)-3-[[[3-(butoxyamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 57037434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).