[(1S)-2-[[5-[2-[2-[5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;sulfane

C28H32N6O6S5 — CID 74982438

About [(1S)-2-[[5-[2-[2-[5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;sulfane

[(1S)-2-[[5-[2-[2-[5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;sulfane (PubChem CID 74982438) has the molecular formula C28H32N6O6S5 and a molecular weight of 708.94 g/mol. Its IUPAC name is [(1S)-2-[[5-[2-[2-[5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;sulfane.

Molecular Properties

• Compound Name: [(1S)-2-[[5-[2-[2-[5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;sulfane
• PubChem CID: 74982438
• Molecular Formula: C28H32N6O6S5
• Molecular Weight: 708.94 g/mol
• Exact Mass: 708.10
• IUPAC Name: [(1S)-2-[[5-[2-[2-[5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;sulfane
• SMILES: CC(=O)O[C@H](C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](OC(C)=O)c3ccccc3)s2)s1)c1ccccc1.S.S
• InChI: InChI=1S/C28H28N6O6S3.2H2S/c1-17(35)39-23(19-9-5-3-6-10-19)25(37)29-27-33-31-21(42-27)13-15-41-16-14-22-32-34-28(43-22)30-26(38)24(40-18(2)36)20-11-7-4-8-12-20;;/h3-12,23-24H,13-16H2,1-2H3,(H,29,33,37)(H,30,34,38);2*1H2/t23-,24-;;/m0../s1
• InChIKey: FQVSXTOOFOTCJF-WLKYSPGFSA-N
• XLogP: 4.62
• TPSA: 162.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.94
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[5-[2-[2-[5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;sulfane?

The IUPAC name of [(1S)-2-[[5-[2-[2-[5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;sulfane (CID 74982438) is [(1S)-2-[[5-[2-[2-[5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;sulfane.

What is the SMILES notation for [(1S)-2-[[5-[2-[2-[5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;sulfane?

The canonical SMILES for [(1S)-2-[[5-[2-[2-[5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;sulfane is CC(=O)O[C@H](C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](OC(C)=O)c3ccccc3)s2)s1)c1ccccc1.S.S.

What is the InChIKey of [(1S)-2-[[5-[2-[2-[5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;sulfane?

The InChIKey is FQVSXTOOFOTCJF-WLKYSPGFSA-N. The full InChI is InChI=1S/C28H28N6O6S3.2H2S/c1-17(35)39-23(19-9-5-3-6-10-19)25(37)29-27-33-31-21(42-27)13-15-41-16-14-22-32-34-28(43-22)30-26(38)24(40-18(2)36)20-11-7-4-8-12-20;;/h3-12,23-24H,13-16H2,1-2H3,(H,29,33,37)(H,30,34,38);2*1H2/t23-,24-;;/m0../s1.

What are the key properties of [(1S)-2-[[5-[2-[2-[5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;sulfane?

[(1S)-2-[[5-[2-[2-[5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;sulfane has a molecular weight of 708.94 g/mol, XLogP of 4.62, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[[5-[2-[2-[5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;sulfane is sourced from PubChem (CID 74982438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).