(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;sulfane

C52H72F2N6O8S4 — CID 169431202

About (2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;sulfane

(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;sulfane (PubChem CID 169431202) has the molecular formula C52H72F2N6O8S4 and a molecular weight of 1075.45 g/mol. Its IUPAC name is (2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;sulfane.

Molecular Properties

• Compound Name: (2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;sulfane
• PubChem CID: 169431202
• Molecular Formula: C52H72F2N6O8S4
• Molecular Weight: 1075.45 g/mol
• Exact Mass: 1074.43
• IUPAC Name: (2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;sulfane
• SMILES: CN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCOCCOCCOc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1)C1CCCCC1.S.S.S
• InChI: InChI=1S/C52H66F2N6O8S.3H2S/c1-35(55-2)44(61)33-40(36-13-6-3-7-14-36)51(64)60-23-12-19-43(60)49(62)58-47(45(37-15-8-4-9-16-37)38-17-10-5-11-18-38)50(63)56-22-26-65-29-30-67-31-32-68-48-39(20-21-41(53)46(48)54)42-34-69-52(57-42)59-24-27-66-28-25-59;;;/h4-5,8-11,15-18,20-21,34-36,40,43,45,47,55H,3,6-7,12-14,19,22-33H2,1-2H3,(H,56,63)(H,58,62);3*1H2/t35-,40-,43-,47-;;;/m0.../s1
• InChIKey: XCCDDPDKDUNUBN-KRABFFANSA-N
• XLogP: 6.86
• TPSA: 160.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.45
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;sulfane?

The IUPAC name of (2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;sulfane (CID 169431202) is (2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;sulfane.

What is the SMILES notation for (2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;sulfane?

The canonical SMILES for (2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;sulfane is CN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCOCCOCCOc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1)C1CCCCC1.S.S.S.

What is the InChIKey of (2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;sulfane?

The InChIKey is XCCDDPDKDUNUBN-KRABFFANSA-N. The full InChI is InChI=1S/C52H66F2N6O8S.3H2S/c1-35(55-2)44(61)33-40(36-13-6-3-7-14-36)51(64)60-23-12-19-43(60)49(62)58-47(45(37-15-8-4-9-16-37)38-17-10-5-11-18-38)50(63)56-22-26-65-29-30-67-31-32-68-48-39(20-21-41(53)46(48)54)42-34-69-52(57-42)59-24-27-66-28-25-59;;;/h4-5,8-11,15-18,20-21,34-36,40,43,45,47,55H,3,6-7,12-14,19,22-33H2,1-2H3,(H,56,63)(H,58,62);3*1H2/t35-,40-,43-,47-;;;/m0.../s1.

What are the key properties of (2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;sulfane?

(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;sulfane has a molecular weight of 1075.45 g/mol, XLogP of 6.86, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;sulfane is sourced from PubChem (CID 169431202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).