7-[(1R,2R,3S,4S)-3-[2-[[2-(hexanethioylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

C23H40N2O4S — CID 57186056

IUPAC7-[(1R,2R,3S,4S)-3-[2-[[2-(hexanethioylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESCCCCCC(=S)NCC(=O)NCC[C@H]1[C@@H](CCCCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C23H40N2O4S/c1-2-3-6-10-22(30)25-16-21(26)24-15-14-18-17(19-12-13-20(18)29-19)9-7-4-5-8-11-23(27)28/h17-20H,2-16H2,1H3,(H,24,26)(H,25,30)(H,27,28)/t17-,18+,19-,20+/m1/s1
InChIKeyYXWFIHVAIYJDAO-WCIQWLHISA-N
MW440.65 g/mol
LogP4.21
Rot. Bonds16

About 7-[(1R,2R,3S,4S)-3-[2-[[2-(hexanethioylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

7-[(1R,2R,3S,4S)-3-[2-[[2-(hexanethioylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (PubChem CID 57186056) has the molecular formula C23H40N2O4S and a molecular weight of 440.65 g/mol. Its IUPAC name is 7-[(1R,2R,3S,4S)-3-[2-[[2-(hexanethioylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3S,4S)-3-[2-[[2-(hexanethioylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
PubChem CID57186056
Molecular FormulaC23H40N2O4S
Molecular Weight440.65 g/mol
Exact Mass440.27
IUPAC Name7-[(1R,2R,3S,4S)-3-[2-[[2-(hexanethioylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESCCCCCC(=S)NCC(=O)NCC[C@H]1[C@@H](CCCCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C23H40N2O4S/c1-2-3-6-10-22(30)25-16-21(26)24-15-14-18-17(19-12-13-20(18)29-19)9-7-4-5-8-11-23(27)28/h17-20H,2-16H2,1H3,(H,24,26)(H,25,30)(H,27,28)/t17-,18+,19-,20+/m1/s1
InChIKeyYXWFIHVAIYJDAO-WCIQWLHISA-N
XLogP4.21
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.65
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(1R,2R,3S,4S)-3-[2-[[2-(hexanethioylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[3-[2-[[2-(but-2-enoylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 57205420
(E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 14885216
7-[(1S,2S,3S,4R)-3-[[[2-[hexanoyl(hydroxy)amino]acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 22837373
(Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(pentylsulfonylamino)acetyl]amino]butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70466696
7-[(1S,2R,3S,4R)-3-[(pentanoylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 70411460
(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-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70591622
7-[(1S,2S,3S,4R)-3-[[[3-(pentylamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid
CID 57324152
(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
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
(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-(hexanethioylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88662239

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3S,4S)-3-[2-[[2-(hexanethioylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3S,4S)-3-[2-[[2-(hexanethioylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (CID 57186056) is 7-[(1R,2R,3S,4S)-3-[2-[[2-(hexanethioylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3S,4S)-3-[2-[[2-(hexanethioylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3S,4S)-3-[2-[[2-(hexanethioylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is CCCCCC(=S)NCC(=O)NCC[C@H]1[C@@H](CCCCCCC(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 7-[(1R,2R,3S,4S)-3-[2-[[2-(hexanethioylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The InChIKey is YXWFIHVAIYJDAO-WCIQWLHISA-N. The full InChI is InChI=1S/C23H40N2O4S/c1-2-3-6-10-22(30)25-16-21(26)24-15-14-18-17(19-12-13-20(18)29-19)9-7-4-5-8-11-23(27)28/h17-20H,2-16H2,1H3,(H,24,26)(H,25,30)(H,27,28)/t17-,18+,19-,20+/m1/s1.
What are the key properties of 7-[(1R,2R,3S,4S)-3-[2-[[2-(hexanethioylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
7-[(1R,2R,3S,4S)-3-[2-[[2-(hexanethioylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid has a molecular weight of 440.65 g/mol, XLogP of 4.21, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3S,4S)-3-[2-[[2-(hexanethioylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is sourced from PubChem (CID 57186056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).