(5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C24H36N2O5S — CID 23752689

IUPAC(5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILESC=CCN(C(=O)C1N([C@@H](CC)CO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@]3(C)CCC12S3)C1CCCCC1
InChIInChI=1S/C24H36N2O5S/c1-4-13-25(16-9-7-6-8-10-16)21(29)19-24-12-11-23(3,32-24)18(22(30)31)17(24)20(28)26(19)15(5-2)14-27/h4,15-19,27H,1,5-14H2,2-3H3,(H,30,31)/t15-,17-,18-,19?,23+,24?/m0/s1
InChIKeyPRWAVOSSJANBHV-IERGYJBKSA-N
MW464.63 g/mol
LogP2.67
Rot. Bonds8

About (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23752689) has the molecular formula C24H36N2O5S and a molecular weight of 464.63 g/mol. Its IUPAC name is (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

Compound Name(5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
PubChem CID23752689
Molecular FormulaC24H36N2O5S
Molecular Weight464.63 g/mol
Exact Mass464.23
IUPAC Name(5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILESC=CCN(C(=O)C1N([C@@H](CC)CO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@]3(C)CCC12S3)C1CCCCC1
InChIInChI=1S/C24H36N2O5S/c1-4-13-25(16-9-7-6-8-10-16)21(29)19-24-12-11-23(3,32-24)18(22(30)31)17(24)20(28)26(19)15(5-2)14-27/h4,15-19,27H,1,5-14H2,2-3H3,(H,30,31)/t15-,17-,18-,19?,23+,24?/m0/s1
InChIKeyPRWAVOSSJANBHV-IERGYJBKSA-N
XLogP2.67
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The IUPAC name of (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23752689) is (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.
What is the SMILES notation for (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The canonical SMILES for (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)C1N([C@@H](CC)CO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@]3(C)CCC12S3)C1CCCCC1.
What is the InChIKey of (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The InChIKey is PRWAVOSSJANBHV-IERGYJBKSA-N. The full InChI is InChI=1S/C24H36N2O5S/c1-4-13-25(16-9-7-6-8-10-16)21(29)19-24-12-11-23(3,32-24)18(22(30)31)17(24)20(28)26(19)15(5-2)14-27/h4,15-19,27H,1,5-14H2,2-3H3,(H,30,31)/t15-,17-,18-,19?,23+,24?/m0/s1.
What are the key properties of (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
(5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 464.63 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23752689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).