(5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C20H29BrN2O5S — CID 23839581

IUPAC(5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILESC=CCN(C(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3SC12CC3Br)C(C)CCC
InChIInChI=1S/C20H29BrN2O5S/c1-4-6-11(3)22(7-5-2)18(26)16-20-10-12(21)15(29-20)13(19(27)28)14(20)17(25)23(16)8-9-24/h5,11-16,24H,2,4,6-10H2,1,3H3,(H,27,28)/t11?,12?,13-,14+,15-,16?,20?/m1/s1
InChIKeyWWMITXSTIBMWJV-DRSKSMFCSA-N
MW489.43 g/mol
LogP1.73
Rot. Bonds9

About (5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23839581) has the molecular formula C20H29BrN2O5S and a molecular weight of 489.43 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

Compound Name(5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
PubChem CID23839581
Molecular FormulaC20H29BrN2O5S
Molecular Weight489.43 g/mol
Exact Mass488.10
IUPAC Name(5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILESC=CCN(C(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3SC12CC3Br)C(C)CCC
InChIInChI=1S/C20H29BrN2O5S/c1-4-6-11(3)22(7-5-2)18(26)16-20-10-12(21)15(29-20)13(19(27)28)14(20)17(25)23(16)8-9-24/h5,11-16,24H,2,4,6-10H2,1,3H3,(H,27,28)/t11?,12?,13-,14+,15-,16?,20?/m1/s1
InChIKeyWWMITXSTIBMWJV-DRSKSMFCSA-N
XLogP1.73
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.43
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic 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

(5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869923
ethyl (5S,6R,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950758
but-3-enyl (5S,6R,7R)-8-bromo-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839500
prop-2-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867839
(5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812896
ethyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866960
(5S,6S,7R)-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25076434
ethyl (5S,6R,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810110
(5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23867871
prop-2-enyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979684
hex-5-enyl (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923713
hex-5-enyl (5S,6R,7R)-8-bromo-3-(3-hydroxypropyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979557

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The IUPAC name of (5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23839581) is (5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.
What is the SMILES notation for (5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The canonical SMILES for (5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3SC12CC3Br)C(C)CCC.
What is the InChIKey of (5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The InChIKey is WWMITXSTIBMWJV-DRSKSMFCSA-N. The full InChI is InChI=1S/C20H29BrN2O5S/c1-4-6-11(3)22(7-5-2)18(26)16-20-10-12(21)15(29-20)13(19(27)28)14(20)17(25)23(16)8-9-24/h5,11-16,24H,2,4,6-10H2,1,3H3,(H,27,28)/t11?,12?,13-,14+,15-,16?,20?/m1/s1.
What are the key properties of (5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
(5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 489.43 g/mol, XLogP of 1.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23839581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).