(5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C34H37N3O4S — CID 23925524

About (5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925524) has the molecular formula C34H37N3O4S and a molecular weight of 583.75 g/mol. Its IUPAC name is (5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23925524
• Molecular Formula: C34H37N3O4S
• Molecular Weight: 583.75 g/mol
• Exact Mass: 583.25
• IUPAC Name: (5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC1C[C@@H]2SC13C(C(=O)NCc1ccccc1)N([C@@H](CO)Cc1ccccc1)C(=O)[C@@H]3[C@@H]2C(=O)NCc1ccccc1
• InChI: InChI=1S/C34H37N3O4S/c1-22-17-27-28(31(39)35-19-24-13-7-3-8-14-24)29-33(41)37(26(21-38)18-23-11-5-2-6-12-23)30(34(22,29)42-27)32(40)36-20-25-15-9-4-10-16-25/h2-16,22,26-30,38H,17-21H2,1H3,(H,35,39)(H,36,40)/t22?,26-,27+,28-,29+,30?,34?/m1/s1
• InChIKey: RJIORCYIOCYJMD-DEIBKBPZSA-N
• XLogP: 3.56
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.75
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925524) is (5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC1C[C@@H]2SC13C(C(=O)NCc1ccccc1)N([C@@H](CO)Cc1ccccc1)C(=O)[C@@H]3[C@@H]2C(=O)NCc1ccccc1.

What is the InChIKey of (5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is RJIORCYIOCYJMD-DEIBKBPZSA-N. The full InChI is InChI=1S/C34H37N3O4S/c1-22-17-27-28(31(39)35-19-24-13-7-3-8-14-24)29-33(41)37(26(21-38)18-23-11-5-2-6-12-23)30(34(22,29)42-27)32(40)36-20-25-15-9-4-10-16-25/h2-16,22,26-30,38H,17-21H2,1H3,(H,35,39)(H,36,40)/t22?,26-,27+,28-,29+,30?,34?/m1/s1.

What are the key properties of (5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 583.75 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23925524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).