(5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C24H29ClN2O5S — CID 23752516

IUPAC(5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILESC=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@H](C(=O)O)[C@]3(C)CCC12S3)c1ccccc1Cl
InChIInChI=1S/C24H29ClN2O5S/c1-3-12-26(16-9-5-4-8-15(16)25)21(30)19-24-11-10-23(2,33-24)18(22(31)32)17(24)20(29)27(19)13-6-7-14-28/h3-5,8-9,17-19,28H,1,6-7,10-14H2,2H3,(H,31,32)/t17-,18+,19?,23-,24?/m0/s1
InChIKeyFBYJUOWTGDIZIL-YCDVZCMLSA-N
MW493.03 g/mol
LogP3.20
Rot. Bonds9

About (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23752516) has the molecular formula C24H29ClN2O5S and a molecular weight of 493.03 g/mol. Its IUPAC name is (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

Compound Name(5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
PubChem CID23752516
Molecular FormulaC24H29ClN2O5S
Molecular Weight493.03 g/mol
Exact Mass492.15
IUPAC Name(5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILESC=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@H](C(=O)O)[C@]3(C)CCC12S3)c1ccccc1Cl
InChIInChI=1S/C24H29ClN2O5S/c1-3-12-26(16-9-5-4-8-15(16)25)21(30)19-24-11-10-23(2,33-24)18(22(31)32)17(24)20(29)27(19)13-6-7-14-28/h3-5,8-9,17-19,28H,1,6-7,10-14H2,2H3,(H,31,32)/t17-,18+,19?,23-,24?/m0/s1
InChIKeyFBYJUOWTGDIZIL-YCDVZCMLSA-N
XLogP3.20
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5S,6S,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950533
ethyl (5S,6S,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894663
prop-2-enyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781641
(5S,6S,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953256
hex-5-enyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781617
(5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23839400
(5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980930
(5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23838893
(5S,6S,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23923613
(5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783592
(5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23895542
(5S,6S,7R)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841260

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The IUPAC name of (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23752516) is (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.
What is the SMILES notation for (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The canonical SMILES for (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@H](C(=O)O)[C@]3(C)CCC12S3)c1ccccc1Cl.
What is the InChIKey of (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The InChIKey is FBYJUOWTGDIZIL-YCDVZCMLSA-N. The full InChI is InChI=1S/C24H29ClN2O5S/c1-3-12-26(16-9-5-4-8-15(16)25)21(30)19-24-11-10-23(2,33-24)18(22(31)32)17(24)20(29)27(19)13-6-7-14-28/h3-5,8-9,17-19,28H,1,6-7,10-14H2,2H3,(H,31,32)/t17-,18+,19?,23-,24?/m0/s1.
What are the key properties of (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
(5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 493.03 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23752516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).