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

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

(5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 25091077) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

Compound Name	(5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
PubChem CID	25091077
Molecular Formula	C22H32N2O5S
Molecular Weight	436.57 g/mol
Exact Mass	436.20
IUPAC Name	(5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILES	C=CCN(C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CCC12S3)C1CCCCC1
InChI	InChI=1S/C22H32N2O5S/c1-3-11-23(14-7-5-4-6-8-14)20(27)18-22-10-9-15(30-22)16(21(28)29)17(22)19(26)24(18)13(2)12-25/h3,13-18,25H,1,4-12H2,2H3,(H,28,29)/t13-,15+,16-,17+,18?,22?/m1/s1
InChIKey	QUVHAODOHHWZPF-QFMGBEFKSA-N
XLogP	1.89
TPSA	98.15 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.57
LogP ≤ 5	1.89
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,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 25091077) is (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-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-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The canonical SMILES for (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CCC12S3)C1CCCCC1.

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

The InChIKey is QUVHAODOHHWZPF-QFMGBEFKSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-3-11-23(14-7-5-4-6-8-14)20(27)18-22-10-9-15(30-22)16(21(28)29)17(22)19(26)24(18)13(2)12-25/h3,13-18,25H,1,4-12H2,2H3,(H,28,29)/t13-,15+,16-,17+,18?,22?/m1/s1.

What are the key properties of (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

(5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 436.57 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 25091077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).