(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C55H69N11O8S — CID 169188625

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 169188625) has the molecular formula C55H69N11O8S and a molecular weight of 1044.29 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 169188625
• Molecular Formula: C55H69N11O8S
• Molecular Weight: 1044.29 g/mol
• Exact Mass: 1043.51
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCCOc2cccc([C@@H](C)NC(=O)c3cccc(NCc4nnc(-c5ccncn5)n4C)c3)c2)C(C)(C)C)cc1
• InChI: InChI=1S/C55H69N11O8S/c1-36(61-52(69)41-14-10-15-42(27-41)57-31-47-63-64-51(65(47)6)45-21-22-56-34-59-45)40-13-11-16-44(28-40)74-26-9-7-8-23-72-24-12-25-73-33-48(68)62-50(55(3,4)5)54(71)66-32-43(67)29-46(66)53(70)58-30-38-17-19-39(20-18-38)49-37(2)60-35-75-49/h10-11,13-22,27-28,34-36,43,46,50,57,67H,7-9,12,23-26,29-33H2,1-6H3,(H,58,70)(H,61,69)(H,62,68)/t36-,43-,46+,50-/m1/s1
• InChIKey: FRYSMYBYXVUWFQ-WGKRBUNASA-N
• XLogP: 6.59
• TPSA: 236.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.29
LogP ≤ 5	6.59
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 (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 169188625) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCCOc2cccc([C@@H](C)NC(=O)c3cccc(NCc4nnc(-c5ccncn5)n4C)c3)c2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is FRYSMYBYXVUWFQ-WGKRBUNASA-N. The full InChI is InChI=1S/C55H69N11O8S/c1-36(61-52(69)41-14-10-15-42(27-41)57-31-47-63-64-51(65(47)6)45-21-22-56-34-59-45)40-13-11-16-44(28-40)74-26-9-7-8-23-72-24-12-25-73-33-48(68)62-50(55(3,4)5)54(71)66-32-43(67)29-46(66)53(70)58-30-38-17-19-39(20-18-38)49-37(2)60-35-75-49/h10-11,13-22,27-28,34-36,43,46,50,57,67H,7-9,12,23-26,29-33H2,1-6H3,(H,58,70)(H,61,69)(H,62,68)/t36-,43-,46+,50-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1044.29 g/mol, XLogP of 6.59, 26 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169188625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).