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

C57H70F2N12O8S — CID 162366183

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

(4R)-1-[(2S)-2-[[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl-methylamino]-6-oxohexoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162366183) has the molecular formula C57H70F2N12O8S and a molecular weight of 1121.33 g/mol. Its IUPAC name is (4R)-1-[(2S)-2-[[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl-methylamino]-6-oxohexoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-1-[(2S)-2-[[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl-methylamino]-6-oxohexoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 162366183
• Molecular Formula: C57H70F2N12O8S
• Molecular Weight: 1121.33 g/mol
• Exact Mass: 1120.51
• IUPAC Name: (4R)-1-[(2S)-2-[[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl-methylamino]-6-oxohexoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCCCCC(=O)N(C)CCCn2c(CNc3cccc(C(=O)NCc4c(F)cccc4F)c3)nnc2-c2ccncn2)C(C)(C)C)cc1
• InChI: InChI=1S/C57H70F2N12O8S/c1-37-51(80-36-65-37)39-19-17-38(18-20-39)30-62-55(76)47-29-42(72)33-71(47)56(77)52(57(2,3)4)66-49(73)34-79-27-26-78-25-8-6-7-16-50(74)69(5)23-11-24-70-48(67-68-53(70)46-21-22-60-35-64-46)32-61-41-13-9-12-40(28-41)54(75)63-31-43-44(58)14-10-15-45(43)59/h9-10,12-15,17-22,28,35-36,42,47,52,61,72H,6-8,11,16,23-27,29-34H2,1-5H3,(H,62,76)(H,63,75)(H,66,73)/t42-,47?,52-/m1/s1
• InChIKey: WMKAQNFSTVRAGG-NWOFEKKPSA-N
• XLogP: 6.24
• TPSA: 248.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.33
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-1-[(2S)-2-[[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl-methylamino]-6-oxohexoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 162366183) is (4R)-1-[(2S)-2-[[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl-methylamino]-6-oxohexoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (4R)-1-[(2S)-2-[[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl-methylamino]-6-oxohexoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCCCCC(=O)N(C)CCCn2c(CNc3cccc(C(=O)NCc4c(F)cccc4F)c3)nnc2-c2ccncn2)C(C)(C)C)cc1.

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

The InChIKey is WMKAQNFSTVRAGG-NWOFEKKPSA-N. The full InChI is InChI=1S/C57H70F2N12O8S/c1-37-51(80-36-65-37)39-19-17-38(18-20-39)30-62-55(76)47-29-42(72)33-71(47)56(77)52(57(2,3)4)66-49(73)34-79-27-26-78-25-8-6-7-16-50(74)69(5)23-11-24-70-48(67-68-53(70)46-21-22-60-35-64-46)32-61-41-13-9-12-40(28-41)54(75)63-31-43-44(58)14-10-15-45(43)59/h9-10,12-15,17-22,28,35-36,42,47,52,61,72H,6-8,11,16,23-27,29-34H2,1-5H3,(H,62,76)(H,63,75)(H,66,73)/t42-,47?,52-/m1/s1.

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

(4R)-1-[(2S)-2-[[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl-methylamino]-6-oxohexoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1121.33 g/mol, XLogP of 6.24, 28 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[(2S)-2-[[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl-methylamino]-6-oxohexoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162366183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).