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

C31H30ClN3O4S — CID 23812465

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

(5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23812465) has the molecular formula C31H30ClN3O4S and a molecular weight of 576.12 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23812465
• Molecular Formula: C31H30ClN3O4S
• Molecular Weight: 576.12 g/mol
• Exact Mass: 575.16
• IUPAC Name: (5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: O=C(Nc1ccccc1Cl)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3CCC12S3
• InChI: InChI=1S/C31H30ClN3O4S/c32-22-13-7-8-14-23(22)34-29(38)27-31-16-15-24(40-31)25(28(37)33-20-11-5-2-6-12-20)26(31)30(39)35(27)21(18-36)17-19-9-3-1-4-10-19/h1-14,21,24-27,36H,15-18H2,(H,33,37)(H,34,38)/t21-,24-,25+,26+,27?,31?/m1/s1
• InChIKey: GIHNUCMOEWOIQH-BGSNDEQCSA-N
• XLogP: 4.61
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.12
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23812465) is (5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is O=C(Nc1ccccc1Cl)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3CCC12S3.

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

The InChIKey is GIHNUCMOEWOIQH-BGSNDEQCSA-N. The full InChI is InChI=1S/C31H30ClN3O4S/c32-22-13-7-8-14-23(22)34-29(38)27-31-16-15-24(40-31)25(28(37)33-20-11-5-2-6-12-20)26(31)30(39)35(27)21(18-36)17-19-9-3-1-4-10-19/h1-14,21,24-27,36H,15-18H2,(H,33,37)(H,34,38)/t21-,24-,25+,26+,27?,31?/m1/s1.

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

(5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 576.12 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23812465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).