(5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C27H31N3O4S — CID 23841307

About (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23841307) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23841307
• Molecular Formula: C27H31N3O4S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.20
• IUPAC Name: (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC(C)NC(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3CCC12S3
• InChI: InChI=1S/C27H31N3O4S/c1-16(2)28-25(33)23-27-14-13-20(35-27)21(24(32)29-18-11-7-4-8-12-18)22(27)26(34)30(23)19(15-31)17-9-5-3-6-10-17/h3-12,16,19-23,31H,13-15H2,1-2H3,(H,28,33)(H,29,32)/t19-,20-,21+,22+,23?,27?/m1/s1
• InChIKey: AOYHUWGJBFNEPH-DMAZBDHASA-N
• XLogP: 2.97
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23841307) is (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC(C)NC(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3CCC12S3.

What is the InChIKey of (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is AOYHUWGJBFNEPH-DMAZBDHASA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-16(2)28-25(33)23-27-14-13-20(35-27)21(24(32)29-18-11-7-4-8-12-18)22(27)26(34)30(23)19(15-31)17-9-5-3-6-10-17/h3-12,16,19-23,31H,13-15H2,1-2H3,(H,28,33)(H,29,32)/t19-,20-,21+,22+,23?,27?/m1/s1.

What are the key properties of (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 493.63 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23841307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).