(2S)-5-(2,5-difluorophenyl)-2-[3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

C53H76F2N8O15S — CID 145215947

About (2S)-5-(2,5-difluorophenyl)-2-[3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

(2S)-5-(2,5-difluorophenyl)-2-[3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide (PubChem CID 145215947) has the molecular formula C53H76F2N8O15S and a molecular weight of 1135.29 g/mol. Its IUPAC name is (2S)-5-(2,5-difluorophenyl)-2-[3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide.

Molecular Properties

• Compound Name: (2S)-5-(2,5-difluorophenyl)-2-[3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
• PubChem CID: 145215947
• Molecular Formula: C53H76F2N8O15S
• Molecular Weight: 1135.29 g/mol
• Exact Mass: 1134.51
• IUPAC Name: (2S)-5-(2,5-difluorophenyl)-2-[3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
• SMILES: CNC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(C)C)c1ccccc1
• InChI: InChI=1S/C53H76F2N8O15S/c1-38(2)48(50(69)59-39(3)49(68)58-18-8-17-53(40-9-6-5-7-10-40)63(52(70)56-4)61-51(79-53)42-37-41(54)11-12-43(42)55)60-45(65)16-21-71-23-25-73-27-29-75-31-33-77-35-36-78-34-32-76-30-28-74-26-24-72-22-19-57-44(64)15-20-62-46(66)13-14-47(62)67/h5-7,9-14,37-39,48H,8,15-36H2,1-4H3,(H,56,70)(H,57,64)(H,58,68)(H,59,69)(H,60,65)/t39-,48-,53-/m0/s1
• InChIKey: WQWMPVCBXFRZLD-REZNTFJYSA-N
• XLogP: 2.36
• TPSA: 272.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 41
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.29
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(2,5-difluorophenyl)-2-[3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?

The IUPAC name of (2S)-5-(2,5-difluorophenyl)-2-[3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide (CID 145215947) is (2S)-5-(2,5-difluorophenyl)-2-[3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide.

What is the SMILES notation for (2S)-5-(2,5-difluorophenyl)-2-[3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?

The canonical SMILES for (2S)-5-(2,5-difluorophenyl)-2-[3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide is CNC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(C)C)c1ccccc1.

What is the InChIKey of (2S)-5-(2,5-difluorophenyl)-2-[3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?

The InChIKey is WQWMPVCBXFRZLD-REZNTFJYSA-N. The full InChI is InChI=1S/C53H76F2N8O15S/c1-38(2)48(50(69)59-39(3)49(68)58-18-8-17-53(40-9-6-5-7-10-40)63(52(70)56-4)61-51(79-53)42-37-41(54)11-12-43(42)55)60-45(65)16-21-71-23-25-73-27-29-75-31-33-77-35-36-78-34-32-76-30-28-74-26-24-72-22-19-57-44(64)15-20-62-46(66)13-14-47(62)67/h5-7,9-14,37-39,48H,8,15-36H2,1-4H3,(H,56,70)(H,57,64)(H,58,68)(H,59,69)(H,60,65)/t39-,48-,53-/m0/s1.

What are the key properties of (2S)-5-(2,5-difluorophenyl)-2-[3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?

(2S)-5-(2,5-difluorophenyl)-2-[3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide has a molecular weight of 1135.29 g/mol, XLogP of 2.36, 41 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(2,5-difluorophenyl)-2-[3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide is sourced from PubChem (CID 145215947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).