(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(3-morpholin-4-ylpropylsulfanyl)phenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione

C32H43N3O3S — CID 11678386

About (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(3-morpholin-4-ylpropylsulfanyl)phenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(3-morpholin-4-ylpropylsulfanyl)phenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione (PubChem CID 11678386) has the molecular formula C32H43N3O3S and a molecular weight of 549.78 g/mol. Its IUPAC name is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(3-morpholin-4-ylpropylsulfanyl)phenyl]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-morpholin-4-ylpropylsulfanyl)phenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione
• PubChem CID: 11678386
• Molecular Formula: C32H43N3O3S
• Molecular Weight: 549.78 g/mol
• Exact Mass: 549.30
• IUPAC Name: (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(3-morpholin-4-ylpropylsulfanyl)phenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione
• SMILES: CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1SCCCN1CCOCC1
• InChI: InChI=1S/C32H43N3O3S/c1-3-23(4-2)30-31(36)33-29(27-20-24-10-5-6-11-25(24)21-27)32(37)35(30)22-26-12-7-8-13-28(26)39-19-9-14-34-15-17-38-18-16-34/h5-8,10-13,23,27,29-30H,3-4,9,14-22H2,1-2H3,(H,33,36)/t29-,30-/m1/s1
• InChIKey: ZYLBECIFLGEKQC-LOYHVIPDSA-N
• XLogP: 4.55
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.78
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(3-morpholin-4-ylpropylsulfanyl)phenyl]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-morpholin-4-ylpropylsulfanyl)phenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione (CID 11678386) is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(3-morpholin-4-ylpropylsulfanyl)phenyl]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-morpholin-4-ylpropylsulfanyl)phenyl]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-morpholin-4-ylpropylsulfanyl)phenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione is CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1SCCCN1CCOCC1.

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

The InChIKey is ZYLBECIFLGEKQC-LOYHVIPDSA-N. The full InChI is InChI=1S/C32H43N3O3S/c1-3-23(4-2)30-31(36)33-29(27-20-24-10-5-6-11-25(24)21-27)32(37)35(30)22-26-12-7-8-13-28(26)39-19-9-14-34-15-17-38-18-16-34/h5-8,10-13,23,27,29-30H,3-4,9,14-22H2,1-2H3,(H,33,36)/t29-,30-/m1/s1.

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

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(3-morpholin-4-ylpropylsulfanyl)phenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione has a molecular weight of 549.78 g/mol, XLogP of 4.55, 11 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-morpholin-4-ylpropylsulfanyl)phenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione is sourced from PubChem (CID 11678386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).