(5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

About (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-9-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]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23752958) 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]-9-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]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
PubChem CID	23752958
Molecular Formula	C24H36N2O5S
Molecular Weight	464.63 g/mol
Exact Mass	464.23
IUPAC Name	(5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILES	C=CCN(C(=O)C1N([C@@H](CC)CO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC(C)C12S3)C1CCCCC1
InChI	InChI=1S/C24H36N2O5S/c1-4-11-25(16-9-7-6-8-10-16)22(29)20-24-14(3)12-17(32-24)18(23(30)31)19(24)21(28)26(20)15(5-2)13-27/h4,14-20,27H,1,5-13H2,2-3H3,(H,30,31)/t14?,15-,17+,18-,19-,20?,24?/m0/s1
InChIKey	UTLIVGAASQBXLC-RHZNQCAPSA-N
XLogP	2.53
TPSA	98.15 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.63
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-9-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]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23752958) is (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-9-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]-9-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]-9-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@H]3CC(C)C12S3)C1CCCCC1.

What is the InChIKey of (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The InChIKey is UTLIVGAASQBXLC-RHZNQCAPSA-N. The full InChI is InChI=1S/C24H36N2O5S/c1-4-11-25(16-9-7-6-8-10-16)22(29)20-24-14(3)12-17(32-24)18(23(30)31)19(24)21(28)26(20)15(5-2)13-27/h4,14-20,27H,1,5-13H2,2-3H3,(H,30,31)/t14?,15-,17+,18-,19-,20?,24?/m0/s1.

What are the key properties of (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-9-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]-9-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 2.53, 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]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23752958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).