7-[(1R,2R,3R,5R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-isocyanocyclopentyl]hept-5-enoic acid

C26H34ClNO4S — CID 91210804

IUPAC7-[(1R,2R,3R,5R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-isocyanocyclopentyl]hept-5-enoic acid
SMILES[C-]#[N+][C@@H]1C[C@@H](O)[C@H](C=CCC(O)C2(Cc3ccc(Cl)s3)CCC2)[C@H]1CC=CCCCC(=O)O
InChIInChI=1S/C26H34ClNO4S/c1-28-21-16-22(29)20(19(21)8-4-2-3-5-11-25(31)32)9-6-10-23(30)26(14-7-15-26)17-18-12-13-24(27)33-18/h2,4,6,9,12-13,19-23,29-30H,3,5,7-8,10-11,14-17H2,(H,31,32)/t19-,20-,21-,22-,23?/m1/s1
InChIKeyGCJNAXALLBXILA-CDFDCGRVSA-N
MW492.08 g/mol
LogP5.91
Rot. Bonds12

About 7-[(1R,2R,3R,5R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-isocyanocyclopentyl]hept-5-enoic acid

7-[(1R,2R,3R,5R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-isocyanocyclopentyl]hept-5-enoic acid (PubChem CID 91210804) has the molecular formula C26H34ClNO4S and a molecular weight of 492.08 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-isocyanocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-isocyanocyclopentyl]hept-5-enoic acid
PubChem CID91210804
Molecular FormulaC26H34ClNO4S
Molecular Weight492.08 g/mol
Exact Mass491.19
IUPAC Name7-[(1R,2R,3R,5R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-isocyanocyclopentyl]hept-5-enoic acid
SMILES[C-]#[N+][C@@H]1C[C@@H](O)[C@H](C=CCC(O)C2(Cc3ccc(Cl)s3)CCC2)[C@H]1CC=CCCCC(=O)O
InChIInChI=1S/C26H34ClNO4S/c1-28-21-16-22(29)20(19(21)8-4-2-3-5-11-25(31)32)9-6-10-23(30)26(14-7-15-26)17-18-12-13-24(27)33-18/h2,4,6,9,12-13,19-23,29-30H,3,5,7-8,10-11,14-17H2,(H,31,32)/t19-,20-,21-,22-,23?/m1/s1
InChIKeyGCJNAXALLBXILA-CDFDCGRVSA-N
XLogP5.91
TPSA82.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.08
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(1R,2R,3R,5R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-isocyanocyclopentyl]hept-5-enoic acid with MolForge

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Related Compounds

7-[(1R,2R,3R)-2-[4-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybutyl]phenyl]-5-fluoro-3-hydroxycyclopentyl]hept-5-enoic acid
CID 69473642
7-[(3R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopenten-1-yl]hept-5-enoic acid
CID 68879627
(Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 70138738
(Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70272225
(Z)-7-[(1S,3R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 71090896
7-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]but-1-enyl]cyclopentyl]heptanoic acid
CID 59235807
(Z)-8-[(1R,2R,3R,5R)-5-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]oct-6-en-2-one
CID 58319509
(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
7-[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-prop-2-enylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70141804
methyl (E)-7-[(1S,2R,3R,5R)-5-cyano-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 67244027
(Z)-7-[(1R,3R,5S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enal
CID 88530323
methyl 7-[(1R,2R,3R)-5-chloro-2-[4-[1-(5-chlorothiophen-2-yl)-2-methylcyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 68880632

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-isocyanocyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R,5R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-isocyanocyclopentyl]hept-5-enoic acid (CID 91210804) is 7-[(1R,2R,3R,5R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-isocyanocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-isocyanocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-isocyanocyclopentyl]hept-5-enoic acid is [C-]#[N+][C@@H]1C[C@@H](O)[C@H](C=CCC(O)C2(Cc3ccc(Cl)s3)CCC2)[C@H]1CC=CCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R,3R,5R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-isocyanocyclopentyl]hept-5-enoic acid?
The InChIKey is GCJNAXALLBXILA-CDFDCGRVSA-N. The full InChI is InChI=1S/C26H34ClNO4S/c1-28-21-16-22(29)20(19(21)8-4-2-3-5-11-25(31)32)9-6-10-23(30)26(14-7-15-26)17-18-12-13-24(27)33-18/h2,4,6,9,12-13,19-23,29-30H,3,5,7-8,10-11,14-17H2,(H,31,32)/t19-,20-,21-,22-,23?/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-isocyanocyclopentyl]hept-5-enoic acid?
7-[(1R,2R,3R,5R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-isocyanocyclopentyl]hept-5-enoic acid has a molecular weight of 492.08 g/mol, XLogP of 5.91, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-isocyanocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 91210804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).