(Z)-7-[(1R,2R,3R)-2-[(E)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(carbamothioylhydrazinylidene)-3-hydroxycyclopentyl]hept-5-enoic acid

C24H39N3O4S — CID 88793451

IUPAC(Z)-7-[(1R,2R,3R)-2-[(E)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(carbamothioylhydrazinylidene)-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESCCCCC1(C(O)/C=C/[C@H]2[C@H](O)CC(=NNC(N)=S)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIInChI=1S/C24H39N3O4S/c1-2-3-13-24(14-8-15-24)21(29)12-11-18-17(9-6-4-5-7-10-22(30)31)19(16-20(18)28)26-27-23(25)32/h4,6,11-12,17-18,20-21,28-29H,2-3,5,7-10,13-16H2,1H3,(H,30,31)(H3,25,27,32)/b6-4-,12-11+,26-19?/t17-,18-,20-,21?/m1/s1
InChIKeyHMGBCNYETZXWLM-XLOIRHDPSA-N
MW465.66 g/mol
LogP3.65
Rot. Bonds13

About (Z)-7-[(1R,2R,3R)-2-[(E)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(carbamothioylhydrazinylidene)-3-hydroxycyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R)-2-[(E)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(carbamothioylhydrazinylidene)-3-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 88793451) has the molecular formula C24H39N3O4S and a molecular weight of 465.66 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R)-2-[(E)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(carbamothioylhydrazinylidene)-3-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R)-2-[(E)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(carbamothioylhydrazinylidene)-3-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID88793451
Molecular FormulaC24H39N3O4S
Molecular Weight465.66 g/mol
Exact Mass465.27
IUPAC Name(Z)-7-[(1R,2R,3R)-2-[(E)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(carbamothioylhydrazinylidene)-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESCCCCC1(C(O)/C=C/[C@H]2[C@H](O)CC(=NNC(N)=S)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIInChI=1S/C24H39N3O4S/c1-2-3-13-24(14-8-15-24)21(29)12-11-18-17(9-6-4-5-7-10-22(30)31)19(16-20(18)28)26-27-23(25)32/h4,6,11-12,17-18,20-21,28-29H,2-3,5,7-10,13-16H2,1H3,(H,30,31)(H3,25,27,32)/b6-4-,12-11+,26-19?/t17-,18-,20-,21?/m1/s1
InChIKeyHMGBCNYETZXWLM-XLOIRHDPSA-N
XLogP3.65
TPSA128.17 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 53.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (Z)-7-[(1R,2R,3R)-2-[(E)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(carbamothioylhydrazinylidene)-3-hydroxycyclopentyl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35021659
6-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-5-enoic acid
CID 57322677
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 11581143
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 172878425
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 171042328
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylidenecyclopentyl]hept-5-enoic acid
CID 35021868
(Z)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylidenecyclopentyl]hept-5-enoic acid
CID 10066492
7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-methylidenecyclopentyl]hept-5-enoic acid
CID 54438538
(E)-7-[(1R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-methylidenecyclopentyl]hept-5-enoic acid
CID 6540472
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022205

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(E)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(carbamothioylhydrazinylidene)-3-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(E)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(carbamothioylhydrazinylidene)-3-hydroxycyclopentyl]hept-5-enoic acid (CID 88793451) is (Z)-7-[(1R,2R,3R)-2-[(E)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(carbamothioylhydrazinylidene)-3-hydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R)-2-[(E)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(carbamothioylhydrazinylidene)-3-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R)-2-[(E)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(carbamothioylhydrazinylidene)-3-hydroxycyclopentyl]hept-5-enoic acid is CCCCC1(C(O)/C=C/[C@H]2[C@H](O)CC(=NNC(N)=S)[C@@H]2C/C=C\CCCC(=O)O)CCC1.
What is the InChIKey of (Z)-7-[(1R,2R,3R)-2-[(E)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(carbamothioylhydrazinylidene)-3-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is HMGBCNYETZXWLM-XLOIRHDPSA-N. The full InChI is InChI=1S/C24H39N3O4S/c1-2-3-13-24(14-8-15-24)21(29)12-11-18-17(9-6-4-5-7-10-22(30)31)19(16-20(18)28)26-27-23(25)32/h4,6,11-12,17-18,20-21,28-29H,2-3,5,7-10,13-16H2,1H3,(H,30,31)(H3,25,27,32)/b6-4-,12-11+,26-19?/t17-,18-,20-,21?/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R)-2-[(E)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(carbamothioylhydrazinylidene)-3-hydroxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R)-2-[(E)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(carbamothioylhydrazinylidene)-3-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 465.66 g/mol, XLogP of 3.65, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R)-2-[(E)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(carbamothioylhydrazinylidene)-3-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 88793451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).