(2S)-1-[2-[[2-[2-[2-[2-[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propoxy]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C64H85F2N11O11S — CID 167304630

About (2S)-1-[2-[[2-[2-[2-[2-[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propoxy]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[[2-[2-[2-[2-[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propoxy]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167304630) has the molecular formula C64H85F2N11O11S and a molecular weight of 1254.51 g/mol. Its IUPAC name is (2S)-1-[2-[[2-[2-[2-[2-[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propoxy]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[[2-[2-[2-[2-[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propoxy]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167304630
• Molecular Formula: C64H85F2N11O11S
• Molecular Weight: 1254.51 g/mol
• Exact Mass: 1253.61
• IUPAC Name: (2S)-1-[2-[[2-[2-[2-[2-[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propoxy]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(NC(=O)COCCOCCOCCOCCOCCOCCCCCCOCCCn2c(CNc3cccc(C(=O)NCc4c(F)cccc4F)c3)nnc2-c2ccncn2)C(C)(C)C)cc1
• InChI: InChI=1S/C64H85F2N11O11S/c1-46-58(89-45-72-46)48-20-18-47(19-21-48)40-69-62(80)55-17-11-24-76(55)63(81)59(64(2,3)4)73-57(78)43-88-38-37-87-36-35-86-34-33-85-32-31-84-30-29-83-27-8-6-5-7-26-82-28-12-25-77-56(74-75-60(77)54-22-23-67-44-71-54)42-68-50-14-9-13-49(39-50)61(79)70-41-51-52(65)15-10-16-53(51)66/h9-10,13-16,18-23,39,44-45,55,59,68H,5-8,11-12,17,24-38,40-43H2,1-4H3,(H,69,80)(H,70,79)(H,73,78)/t55-,59?/m0/s1
• InChIKey: KXJWKKMEFWSMBE-DHWHLTNWSA-N
• XLogP: 7.89
• TPSA: 253.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 41
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.51
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[2-[2-[2-[2-[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propoxy]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[[2-[2-[2-[2-[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propoxy]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167304630) is (2S)-1-[2-[[2-[2-[2-[2-[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propoxy]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[[2-[2-[2-[2-[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propoxy]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[[2-[2-[2-[2-[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propoxy]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(NC(=O)COCCOCCOCCOCCOCCOCCCCCCOCCCn2c(CNc3cccc(C(=O)NCc4c(F)cccc4F)c3)nnc2-c2ccncn2)C(C)(C)C)cc1.

What is the InChIKey of (2S)-1-[2-[[2-[2-[2-[2-[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propoxy]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is KXJWKKMEFWSMBE-DHWHLTNWSA-N. The full InChI is InChI=1S/C64H85F2N11O11S/c1-46-58(89-45-72-46)48-20-18-47(19-21-48)40-69-62(80)55-17-11-24-76(55)63(81)59(64(2,3)4)73-57(78)43-88-38-37-87-36-35-86-34-33-85-32-31-84-30-29-83-27-8-6-5-7-26-82-28-12-25-77-56(74-75-60(77)54-22-23-67-44-71-54)42-68-50-14-9-13-49(39-50)61(79)70-41-51-52(65)15-10-16-53(51)66/h9-10,13-16,18-23,39,44-45,55,59,68H,5-8,11-12,17,24-38,40-43H2,1-4H3,(H,69,80)(H,70,79)(H,73,78)/t55-,59?/m0/s1.

What are the key properties of (2S)-1-[2-[[2-[2-[2-[2-[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propoxy]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-[2-[[2-[2-[2-[2-[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propoxy]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1254.51 g/mol, XLogP of 7.89, 41 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[2-[2-[2-[2-[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propoxy]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167304630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).