(2S,4R)-1-[(2S)-2-[3-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C53H65F3N10O7S — CID 167523888

About (2S,4R)-1-[(2S)-2-[3-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 167523888) has the molecular formula C53H65F3N10O7S and a molecular weight of 1043.23 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[3-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 167523888
• Molecular Formula: C53H65F3N10O7S
• Molecular Weight: 1043.23 g/mol
• Exact Mass: 1042.47
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCN2CCN(c3ccc4c(C5CCN(C(=O)c6ccc(OC(F)(F)F)cc6N)CC5)ncnc4c3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C53H65F3N10O7S/c1-32(34-6-8-36(9-7-34)47-33(2)60-31-74-47)61-49(69)44-27-38(67)29-66(44)51(71)48(52(3,4)5)62-45(68)16-24-72-25-23-63-19-21-64(22-20-63)37-10-12-41-43(26-37)58-30-59-46(41)35-14-17-65(18-15-35)50(70)40-13-11-39(28-42(40)57)73-53(54,55)56/h6-13,26,28,30-32,35,38,44,48,67H,14-25,27,29,57H2,1-5H3,(H,61,69)(H,62,68)/t32-,38+,44-,48+/m0/s1
• InChIKey: PUHMSUSVKLDXPE-DMTWXJPISA-N
• XLogP: 6.46
• TPSA: 208.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.23
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[3-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 167523888) is (2S,4R)-1-[(2S)-2-[3-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[3-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCN2CCN(c3ccc4c(C5CCN(C(=O)c6ccc(OC(F)(F)F)cc6N)CC5)ncnc4c3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is PUHMSUSVKLDXPE-DMTWXJPISA-N. The full InChI is InChI=1S/C53H65F3N10O7S/c1-32(34-6-8-36(9-7-34)47-33(2)60-31-74-47)61-49(69)44-27-38(67)29-66(44)51(71)48(52(3,4)5)62-45(68)16-24-72-25-23-63-19-21-64(22-20-63)37-10-12-41-43(26-37)58-30-59-46(41)35-14-17-65(18-15-35)50(70)40-13-11-39(28-42(40)57)73-53(54,55)56/h6-13,26,28,30-32,35,38,44,48,67H,14-25,27,29,57H2,1-5H3,(H,61,69)(H,62,68)/t32-,38+,44-,48+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[3-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1043.23 g/mol, XLogP of 6.46, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167523888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).