(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanethioylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C22H36N2O3S2 — CID 88642409

IUPAC(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanethioylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCCC(=S)NCC(=O)NC[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1S2
InChIInChI=1S/C22H36N2O3S2/c1-2-3-6-10-21(28)24-15-20(25)23-14-17-16(18-12-13-19(17)29-18)9-7-4-5-8-11-22(26)27/h4,7,16-19H,2-3,5-6,8-15H2,1H3,(H,23,25)(H,24,28)(H,26,27)/b7-4-/t16-,17+,18-,19+/m1/s1
InChIKeyFYZDNKBYCXMNOV-DSIUVCIOSA-N
MW440.68 g/mol
LogP4.31
Rot. Bonds14

About (Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanethioylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanethioylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 88642409) has the molecular formula C22H36N2O3S2 and a molecular weight of 440.68 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanethioylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanethioylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID88642409
Molecular FormulaC22H36N2O3S2
Molecular Weight440.68 g/mol
Exact Mass440.22
IUPAC Name(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanethioylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCCC(=S)NCC(=O)NC[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1S2
InChIInChI=1S/C22H36N2O3S2/c1-2-3-6-10-21(28)24-15-20(25)23-14-17-16(18-12-13-19(17)29-18)9-7-4-5-8-11-22(26)27/h4,7,16-19H,2-3,5-6,8-15H2,1H3,(H,23,25)(H,24,28)(H,26,27)/b7-4-/t16-,17+,18-,19+/m1/s1
InChIKeyFYZDNKBYCXMNOV-DSIUVCIOSA-N
XLogP4.31
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.68
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanethioylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid with MolForge

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Related Compounds

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
(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,4S)-3-[4-[[2-(hexanoylamino)acetyl]amino]butyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70408662
7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54188926
(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
7-[(1S,2S,3S,4R)-3-(3-oxooct-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57032502
(Z)-7-[(1R,2R,3R,4S)-3-(octylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352694
(Z)-7-[(2R,3R,4S)-3-(hexylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70353120
(Z)-7-[(1R,2R,3R,4S)-3-(hexylsulfonylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70470364
(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-(butylcarbamoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67834062
7-[(1R,2R,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]-N-methylhept-5-enamide
CID 54159329

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanethioylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (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) is (Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanethioylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanethioylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanethioylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CCCCCC(=S)NCC(=O)NC[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1S2.
What is the InChIKey of (Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanethioylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is FYZDNKBYCXMNOV-DSIUVCIOSA-N. The full InChI is InChI=1S/C22H36N2O3S2/c1-2-3-6-10-21(28)24-15-20(25)23-14-17-16(18-12-13-19(17)29-18)9-7-4-5-8-11-22(26)27/h4,7,16-19H,2-3,5-6,8-15H2,1H3,(H,23,25)(H,24,28)(H,26,27)/b7-4-/t16-,17+,18-,19+/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanethioylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanethioylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 440.68 g/mol, XLogP of 4.31, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanethioylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 88642409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).