(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[1-(2-methoxyethyl)piperidin-4-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione

C33H45N3O5S — CID 11519970

About (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[1-(2-methoxyethyl)piperidin-4-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[1-(2-methoxyethyl)piperidin-4-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione (PubChem CID 11519970) has the molecular formula C33H45N3O5S and a molecular weight of 595.81 g/mol. Its IUPAC name is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[1-(2-methoxyethyl)piperidin-4-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione.

Molecular Properties

• Compound Name: (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[1-(2-methoxyethyl)piperidin-4-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione
• PubChem CID: 11519970
• Molecular Formula: C33H45N3O5S
• Molecular Weight: 595.81 g/mol
• Exact Mass: 595.31
• IUPAC Name: (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[1-(2-methoxyethyl)piperidin-4-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione
• SMILES: CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1S(=O)(=O)C1CCN(CCOC)CC1
• InChI: InChI=1S/C33H45N3O5S/c1-4-23(5-2)31-32(37)34-30(27-20-24-10-6-7-11-25(24)21-27)33(38)36(31)22-26-12-8-9-13-29(26)42(39,40)28-14-16-35(17-15-28)18-19-41-3/h6-13,23,27-28,30-31H,4-5,14-22H2,1-3H3,(H,34,37)/t30-,31-/m1/s1
• InChIKey: ORDSPDWYBFQDPF-FIRIVFDPSA-N
• XLogP: 3.62
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.81
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[1-(2-methoxyethyl)piperidin-4-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione?

The IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[1-(2-methoxyethyl)piperidin-4-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione (CID 11519970) is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[1-(2-methoxyethyl)piperidin-4-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione.

What is the SMILES notation for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[1-(2-methoxyethyl)piperidin-4-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione?

The canonical SMILES for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[1-(2-methoxyethyl)piperidin-4-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione is CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1S(=O)(=O)C1CCN(CCOC)CC1.

What is the InChIKey of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[1-(2-methoxyethyl)piperidin-4-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione?

The InChIKey is ORDSPDWYBFQDPF-FIRIVFDPSA-N. The full InChI is InChI=1S/C33H45N3O5S/c1-4-23(5-2)31-32(37)34-30(27-20-24-10-6-7-11-25(24)21-27)33(38)36(31)22-26-12-8-9-13-29(26)42(39,40)28-14-16-35(17-15-28)18-19-41-3/h6-13,23,27-28,30-31H,4-5,14-22H2,1-3H3,(H,34,37)/t30-,31-/m1/s1.

What are the key properties of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[1-(2-methoxyethyl)piperidin-4-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione?

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[1-(2-methoxyethyl)piperidin-4-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione has a molecular weight of 595.81 g/mol, XLogP of 3.62, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[1-(2-methoxyethyl)piperidin-4-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione is sourced from PubChem (CID 11519970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).