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

C24H30N2O6S — CID 23839304

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

(5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23839304) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23839304
• Molecular Formula: C24H30N2O6S
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.18
• IUPAC Name: (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7-methyl-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@@]3(C)CCC12S3)c1ccc(OC)cc1
• InChI: InChI=1S/C24H30N2O6S/c1-5-12-25(15-6-8-16(32-4)9-7-15)21(29)19-24-11-10-23(3,33-24)18(22(30)31)17(24)20(28)26(19)14(2)13-27/h5-9,14,17-19,27H,1,10-13H2,2-4H3,(H,30,31)/t14-,17+,18+,19?,23-,24?/m1/s1
• InChIKey: IHUVIFZDHJGOAJ-XTZKOFQGSA-N
• XLogP: 2.16
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23839304) is (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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)-3-[(2R)-1-hydroxypropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The canonical SMILES for (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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](C)CO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@]3(C)CCC12S3)c1ccc(OC)cc1.

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

The InChIKey is IHUVIFZDHJGOAJ-XTZKOFQGSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-5-12-25(15-6-8-16(32-4)9-7-15)21(29)19-24-11-10-23(3,33-24)18(22(30)31)17(24)20(28)26(19)14(2)13-27/h5-9,14,17-19,27H,1,10-13H2,2-4H3,(H,30,31)/t14-,17+,18+,19?,23-,24?/m1/s1.

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

(5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 474.58 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23839304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).