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

C31H42N4O4S — CID 152929800

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

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione (PubChem CID 152929800) has the molecular formula C31H42N4O4S and a molecular weight of 566.77 g/mol. Its IUPAC name is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[3-(dimethylamino)pyrrolidin-1-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-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione
• PubChem CID: 152929800
• Molecular Formula: C31H42N4O4S
• Molecular Weight: 566.77 g/mol
• Exact Mass: 566.29
• IUPAC Name: (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[3-(dimethylamino)pyrrolidin-1-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)N1CCC(N(C)C)C1
• InChI: InChI=1S/C31H42N4O4S/c1-5-21(6-2)29-30(36)32-28(25-17-22-11-7-8-12-23(22)18-25)31(37)35(29)19-24-13-9-10-14-27(24)40(38,39)34-16-15-26(20-34)33(3)4/h7-14,21,25-26,28-29H,5-6,15-20H2,1-4H3,(H,32,36)/t26?,28-,29-/m1/s1
• InChIKey: UKSZCEVRALCDCA-UDBPPPDTSA-N
• XLogP: 3.06
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.77
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[3-(dimethylamino)pyrrolidin-1-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-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione (CID 152929800) is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[3-(dimethylamino)pyrrolidin-1-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-[3-(dimethylamino)pyrrolidin-1-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-[3-(dimethylamino)pyrrolidin-1-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)N1CCC(N(C)C)C1.

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

The InChIKey is UKSZCEVRALCDCA-UDBPPPDTSA-N. The full InChI is InChI=1S/C31H42N4O4S/c1-5-21(6-2)29-30(36)32-28(25-17-22-11-7-8-12-23(22)18-25)31(37)35(29)19-24-13-9-10-14-27(24)40(38,39)34-16-15-26(20-34)33(3)4/h7-14,21,25-26,28-29H,5-6,15-20H2,1-4H3,(H,32,36)/t26?,28-,29-/m1/s1.

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

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione has a molecular weight of 566.77 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione is sourced from PubChem (CID 152929800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).