(3R,6S)-3,6-bis[[4-(3-sulfanylpropoxy)phenyl]methyl]-1,4-bis(3-sulfanylpropyl)piperazine-2,5-dione

C30H42N2O4S4 — CID 168859068

About (3R,6S)-3,6-bis[[4-(3-sulfanylpropoxy)phenyl]methyl]-1,4-bis(3-sulfanylpropyl)piperazine-2,5-dione

(3R,6S)-3,6-bis[[4-(3-sulfanylpropoxy)phenyl]methyl]-1,4-bis(3-sulfanylpropyl)piperazine-2,5-dione (PubChem CID 168859068) has the molecular formula C30H42N2O4S4 and a molecular weight of 622.94 g/mol. Its IUPAC name is (3R,6S)-3,6-bis[[4-(3-sulfanylpropoxy)phenyl]methyl]-1,4-bis(3-sulfanylpropyl)piperazine-2,5-dione.

Molecular Properties

• Compound Name: (3R,6S)-3,6-bis[[4-(3-sulfanylpropoxy)phenyl]methyl]-1,4-bis(3-sulfanylpropyl)piperazine-2,5-dione
• PubChem CID: 168859068
• Molecular Formula: C30H42N2O4S4
• Molecular Weight: 622.94 g/mol
• Exact Mass: 622.20
• IUPAC Name: (3R,6S)-3,6-bis[[4-(3-sulfanylpropoxy)phenyl]methyl]-1,4-bis(3-sulfanylpropyl)piperazine-2,5-dione
• SMILES: O=C1[C@H](Cc2ccc(OCCCS)cc2)N(CCCS)C(=O)[C@@H](Cc2ccc(OCCCS)cc2)N1CCCS
• InChI: InChI=1S/C30H42N2O4S4/c33-29-28(22-24-7-11-26(12-8-24)36-16-4-20-40)32(14-2-18-38)30(34)27(31(29)13-1-17-37)21-23-5-9-25(10-6-23)35-15-3-19-39/h5-12,27-28,37-40H,1-4,13-22H2/t27-,28+
• InChIKey: KSZBGJFQCAJSAS-HNRBIFIRSA-N
• XLogP: 4.92
• TPSA: 59.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.94
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3,6-bis[[4-(3-sulfanylpropoxy)phenyl]methyl]-1,4-bis(3-sulfanylpropyl)piperazine-2,5-dione?

The IUPAC name of (3R,6S)-3,6-bis[[4-(3-sulfanylpropoxy)phenyl]methyl]-1,4-bis(3-sulfanylpropyl)piperazine-2,5-dione (CID 168859068) is (3R,6S)-3,6-bis[[4-(3-sulfanylpropoxy)phenyl]methyl]-1,4-bis(3-sulfanylpropyl)piperazine-2,5-dione.

What is the SMILES notation for (3R,6S)-3,6-bis[[4-(3-sulfanylpropoxy)phenyl]methyl]-1,4-bis(3-sulfanylpropyl)piperazine-2,5-dione?

The canonical SMILES for (3R,6S)-3,6-bis[[4-(3-sulfanylpropoxy)phenyl]methyl]-1,4-bis(3-sulfanylpropyl)piperazine-2,5-dione is O=C1[C@H](Cc2ccc(OCCCS)cc2)N(CCCS)C(=O)[C@@H](Cc2ccc(OCCCS)cc2)N1CCCS.

What is the InChIKey of (3R,6S)-3,6-bis[[4-(3-sulfanylpropoxy)phenyl]methyl]-1,4-bis(3-sulfanylpropyl)piperazine-2,5-dione?

The InChIKey is KSZBGJFQCAJSAS-HNRBIFIRSA-N. The full InChI is InChI=1S/C30H42N2O4S4/c33-29-28(22-24-7-11-26(12-8-24)36-16-4-20-40)32(14-2-18-38)30(34)27(31(29)13-1-17-37)21-23-5-9-25(10-6-23)35-15-3-19-39/h5-12,27-28,37-40H,1-4,13-22H2/t27-,28+.

What are the key properties of (3R,6S)-3,6-bis[[4-(3-sulfanylpropoxy)phenyl]methyl]-1,4-bis(3-sulfanylpropyl)piperazine-2,5-dione?

(3R,6S)-3,6-bis[[4-(3-sulfanylpropoxy)phenyl]methyl]-1,4-bis(3-sulfanylpropyl)piperazine-2,5-dione has a molecular weight of 622.94 g/mol, XLogP of 4.92, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-3,6-bis[[4-(3-sulfanylpropoxy)phenyl]methyl]-1,4-bis(3-sulfanylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 168859068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).