(6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-propan-2-yl-6-[2-(3-sulfanylphenyl)ethyl]oxane-2,4-dione

C28H35NO3S2 — CID 54184533

About (6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-propan-2-yl-6-[2-(3-sulfanylphenyl)ethyl]oxane-2,4-dione

(6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-propan-2-yl-6-[2-(3-sulfanylphenyl)ethyl]oxane-2,4-dione (PubChem CID 54184533) has the molecular formula C28H35NO3S2 and a molecular weight of 497.73 g/mol. Its IUPAC name is (6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-propan-2-yl-6-[2-(3-sulfanylphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: (6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-propan-2-yl-6-[2-(3-sulfanylphenyl)ethyl]oxane-2,4-dione
• PubChem CID: 54184533
• Molecular Formula: C28H35NO3S2
• Molecular Weight: 497.73 g/mol
• Exact Mass: 497.21
• IUPAC Name: (6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-propan-2-yl-6-[2-(3-sulfanylphenyl)ethyl]oxane-2,4-dione
• SMILES: CC(C)[C@]1(CCc2cccc(S)c2)CC(=O)C(Sc2cc3c(cc2C(C)(C)C)NCC3)C(=O)O1
• InChI: InChI=1S/C28H35NO3S2/c1-17(2)28(11-9-18-7-6-8-20(33)13-18)16-23(30)25(26(31)32-28)34-24-14-19-10-12-29-22(19)15-21(24)27(3,4)5/h6-8,13-15,17,25,29,33H,9-12,16H2,1-5H3/t25?,28-/m0/s1
• InChIKey: PEDYUEMXKZVKKL-NMXAJACMSA-N
• XLogP: 6.25
• TPSA: 55.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.73
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-propan-2-yl-6-[2-(3-sulfanylphenyl)ethyl]oxane-2,4-dione?

The IUPAC name of (6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-propan-2-yl-6-[2-(3-sulfanylphenyl)ethyl]oxane-2,4-dione (CID 54184533) is (6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-propan-2-yl-6-[2-(3-sulfanylphenyl)ethyl]oxane-2,4-dione.

What is the SMILES notation for (6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-propan-2-yl-6-[2-(3-sulfanylphenyl)ethyl]oxane-2,4-dione?

The canonical SMILES for (6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-propan-2-yl-6-[2-(3-sulfanylphenyl)ethyl]oxane-2,4-dione is CC(C)[C@]1(CCc2cccc(S)c2)CC(=O)C(Sc2cc3c(cc2C(C)(C)C)NCC3)C(=O)O1.

What is the InChIKey of (6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-propan-2-yl-6-[2-(3-sulfanylphenyl)ethyl]oxane-2,4-dione?

The InChIKey is PEDYUEMXKZVKKL-NMXAJACMSA-N. The full InChI is InChI=1S/C28H35NO3S2/c1-17(2)28(11-9-18-7-6-8-20(33)13-18)16-23(30)25(26(31)32-28)34-24-14-19-10-12-29-22(19)15-21(24)27(3,4)5/h6-8,13-15,17,25,29,33H,9-12,16H2,1-5H3/t25?,28-/m0/s1.

What are the key properties of (6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-propan-2-yl-6-[2-(3-sulfanylphenyl)ethyl]oxane-2,4-dione?

(6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-propan-2-yl-6-[2-(3-sulfanylphenyl)ethyl]oxane-2,4-dione has a molecular weight of 497.73 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-propan-2-yl-6-[2-(3-sulfanylphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 54184533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).