7-[(2R)-2-[3-hydroxy-4-(1-propylcyclopropyl)but-1-enyl]-7-oxoazepan-1-yl]hept-5-ynoic acid

C23H35NO4 — CID 90731232

IUPAC7-[(2R)-2-[3-hydroxy-4-(1-propylcyclopropyl)but-1-enyl]-7-oxoazepan-1-yl]hept-5-ynoic acid
SMILESCCCC1(CC(O)C=C[C@H]2CCCCC(=O)N2CC#CCCCC(=O)O)CC1
InChIInChI=1S/C23H35NO4/c1-2-14-23(15-16-23)18-20(25)13-12-19-9-6-7-10-21(26)24(19)17-8-4-3-5-11-22(27)28/h12-13,19-20,25H,2-3,5-7,9-11,14-18H2,1H3,(H,27,28)/t19-,20?/m1/s1
InChIKeySTWQSFJUJWPJIB-FIWHBWSRSA-N
MW389.54 g/mol
LogP3.90
Rot. Bonds10

About 7-[(2R)-2-[3-hydroxy-4-(1-propylcyclopropyl)but-1-enyl]-7-oxoazepan-1-yl]hept-5-ynoic acid

7-[(2R)-2-[3-hydroxy-4-(1-propylcyclopropyl)but-1-enyl]-7-oxoazepan-1-yl]hept-5-ynoic acid (PubChem CID 90731232) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is 7-[(2R)-2-[3-hydroxy-4-(1-propylcyclopropyl)but-1-enyl]-7-oxoazepan-1-yl]hept-5-ynoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[3-hydroxy-4-(1-propylcyclopropyl)but-1-enyl]-7-oxoazepan-1-yl]hept-5-ynoic acid
PubChem CID90731232
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Name7-[(2R)-2-[3-hydroxy-4-(1-propylcyclopropyl)but-1-enyl]-7-oxoazepan-1-yl]hept-5-ynoic acid
SMILESCCCC1(CC(O)C=C[C@H]2CCCCC(=O)N2CC#CCCCC(=O)O)CC1
InChIInChI=1S/C23H35NO4/c1-2-14-23(15-16-23)18-20(25)13-12-19-9-6-7-10-21(26)24(19)17-8-4-3-5-11-22(27)28/h12-13,19-20,25H,2-3,5-7,9-11,14-18H2,1H3,(H,27,28)/t19-,20?/m1/s1
InChIKeySTWQSFJUJWPJIB-FIWHBWSRSA-N
XLogP3.90
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[(2R)-2-[3-hydroxy-4-(1-propylcyclopropyl)but-1-enyl]-7-oxoazepan-1-yl]hept-5-ynoic 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-[(2R)-2-[(E)-4-(3,5-dimethylphenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid
CID 71126177
7-[(2R)-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid
CID 71126020
7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]hept-5-ynoic acid
CID 118896915
7-[2-[(3R)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 91518834
7-[(2R)-2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 69020366
(7R)-7-[(E)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hex-2-ynyl]azepan-2-one
CID 58828575
7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid
CID 13366082
7-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118896991
7-[(2R)-2-(3-hydroxy-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoic acid
CID 162283320
7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid
CID 58828555
2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
CID 67011385
2-[4-[2-[(3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
CID 90988917

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[3-hydroxy-4-(1-propylcyclopropyl)but-1-enyl]-7-oxoazepan-1-yl]hept-5-ynoic acid?
The IUPAC name of 7-[(2R)-2-[3-hydroxy-4-(1-propylcyclopropyl)but-1-enyl]-7-oxoazepan-1-yl]hept-5-ynoic acid (CID 90731232) is 7-[(2R)-2-[3-hydroxy-4-(1-propylcyclopropyl)but-1-enyl]-7-oxoazepan-1-yl]hept-5-ynoic acid.
What is the SMILES notation for 7-[(2R)-2-[3-hydroxy-4-(1-propylcyclopropyl)but-1-enyl]-7-oxoazepan-1-yl]hept-5-ynoic acid?
The canonical SMILES for 7-[(2R)-2-[3-hydroxy-4-(1-propylcyclopropyl)but-1-enyl]-7-oxoazepan-1-yl]hept-5-ynoic acid is CCCC1(CC(O)C=C[C@H]2CCCCC(=O)N2CC#CCCCC(=O)O)CC1.
What is the InChIKey of 7-[(2R)-2-[3-hydroxy-4-(1-propylcyclopropyl)but-1-enyl]-7-oxoazepan-1-yl]hept-5-ynoic acid?
The InChIKey is STWQSFJUJWPJIB-FIWHBWSRSA-N. The full InChI is InChI=1S/C23H35NO4/c1-2-14-23(15-16-23)18-20(25)13-12-19-9-6-7-10-21(26)24(19)17-8-4-3-5-11-22(27)28/h12-13,19-20,25H,2-3,5-7,9-11,14-18H2,1H3,(H,27,28)/t19-,20?/m1/s1.
What are the key properties of 7-[(2R)-2-[3-hydroxy-4-(1-propylcyclopropyl)but-1-enyl]-7-oxoazepan-1-yl]hept-5-ynoic acid?
7-[(2R)-2-[3-hydroxy-4-(1-propylcyclopropyl)but-1-enyl]-7-oxoazepan-1-yl]hept-5-ynoic acid has a molecular weight of 389.54 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[3-hydroxy-4-(1-propylcyclopropyl)but-1-enyl]-7-oxoazepan-1-yl]hept-5-ynoic acid is sourced from PubChem (CID 90731232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).