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

C55H69F3N10O8S — CID 167523887

About (2S,4R)-1-[(2S)-2-[3-[2-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]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-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]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 167523887) has the molecular formula C55H69F3N10O8S and a molecular weight of 1087.28 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[2-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]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-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]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: 167523887
• Molecular Formula: C55H69F3N10O8S
• Molecular Weight: 1087.28 g/mol
• Exact Mass: 1086.50
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[2-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]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)CCOCCOCCN2CCN(c3ccc4c(C5CCN(C(=O)c6ccc(OC(F)(F)F)cc6N)CC5)ncnc4c3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C55H69F3N10O8S/c1-34(36-6-8-38(9-7-36)49-35(2)62-33-77-49)63-51(71)46-29-40(69)31-68(46)53(73)50(54(3,4)5)64-47(70)16-24-74-26-27-75-25-23-65-19-21-66(22-20-65)39-10-12-43-45(28-39)60-32-61-48(43)37-14-17-67(18-15-37)52(72)42-13-11-41(30-44(42)59)76-55(56,57)58/h6-13,28,30,32-34,37,40,46,50,69H,14-27,29,31,59H2,1-5H3,(H,63,71)(H,64,70)/t34-,40+,46-,50+/m0/s1
• InChIKey: KFBOMWLPCAZSPY-QQGMZQJQSA-N
• XLogP: 6.48
• TPSA: 217.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.28
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]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-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 167523887) is (2S,4R)-1-[(2S)-2-[3-[2-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]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-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]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-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]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)CCOCCOCCN2CCN(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-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]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 KFBOMWLPCAZSPY-QQGMZQJQSA-N. The full InChI is InChI=1S/C55H69F3N10O8S/c1-34(36-6-8-38(9-7-36)49-35(2)62-33-77-49)63-51(71)46-29-40(69)31-68(46)53(73)50(54(3,4)5)64-47(70)16-24-74-26-27-75-25-23-65-19-21-66(22-20-65)39-10-12-43-45(28-39)60-32-61-48(43)37-14-17-67(18-15-37)52(72)42-13-11-41(30-44(42)59)76-55(56,57)58/h6-13,28,30,32-34,37,40,46,50,69H,14-27,29,31,59H2,1-5H3,(H,63,71)(H,64,70)/t34-,40+,46-,50+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[2-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]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-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]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 1087.28 g/mol, XLogP of 6.48, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[2-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]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 167523887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).