(5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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

C29H34N2O5S — CID 23839363

About (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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

(5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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 (PubChem CID 23839363) has the molecular formula C29H34N2O5S and a molecular weight of 522.67 g/mol. Its IUPAC name is (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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.

Molecular Properties

• Compound Name: (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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
• PubChem CID: 23839363
• Molecular Formula: C29H34N2O5S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.22
• IUPAC Name: (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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
• SMILES: C=CCN(C(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@]3(C)CCC12S3)c1ccc2ccccc2c1
• InChI: InChI=1S/C29H34N2O5S/c1-5-14-30(20-11-10-18-8-6-7-9-19(18)15-20)26(34)24-29-13-12-28(4,37-29)23(27(35)36)22(29)25(33)31(24)21(16-32)17(2)3/h5-11,15,17,21-24,32H,1,12-14,16H2,2-4H3,(H,35,36)/t21-,22-,23-,24?,28+,29?/m0/s1
• InChIKey: PAYKITMFHQUWKE-NQHBNMMMSA-N
• XLogP: 3.94
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-hydroxy-3-methylbutan-2-yl]-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?

The IUPAC name of (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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 23839363) is (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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.

What is the SMILES notation for (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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?

The canonical SMILES for (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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 is C=CCN(C(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@]3(C)CCC12S3)c1ccc2ccccc2c1.

What is the InChIKey of (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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?

The InChIKey is PAYKITMFHQUWKE-NQHBNMMMSA-N. The full InChI is InChI=1S/C29H34N2O5S/c1-5-14-30(20-11-10-18-8-6-7-9-19(18)15-20)26(34)24-29-13-12-28(4,37-29)23(27(35)36)22(29)25(33)31(24)21(16-32)17(2)3/h5-11,15,17,21-24,32H,1,12-14,16H2,2-4H3,(H,35,36)/t21-,22-,23-,24?,28+,29?/m0/s1.

What are the key properties of (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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?

(5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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 has a molecular weight of 522.67 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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 is sourced from PubChem (CID 23839363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).