(2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C56H73ClFN9O8S — CID 135157218

About (2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 135157218) has the molecular formula C56H73ClFN9O8S and a molecular weight of 1086.77 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 135157218
• Molecular Formula: C56H73ClFN9O8S
• Molecular Weight: 1086.77 g/mol
• Exact Mass: 1085.50
• IUPAC Name: (2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-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)CCCCCOCCCCOCCCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)/C=C/CN(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C56H73ClFN9O8S/c1-37-51(76-36-62-37)39-19-17-38(18-20-39)33-59-54(71)47-30-41(68)34-67(47)55(72)52(56(2,3)4)65-50(70)15-8-7-9-24-73-25-10-11-26-74-27-12-13-28-75-48-32-45-42(31-46(48)64-49(69)16-14-23-66(5)6)53(61-35-60-45)63-40-21-22-44(58)43(57)29-40/h14,16-22,29,31-32,35-36,41,47,52,68H,7-13,15,23-28,30,33-34H2,1-6H3,(H,59,71)(H,64,69)(H,65,70)(H,60,61,63)/b16-14+/t41-,47+,52-/m1/s1
• InChIKey: BXHBYEPLXDQKAT-JYCNGAFSSA-N
• XLogP: 9.00
• TPSA: 209.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.77
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 135157218) is (2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-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 (2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-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)CCCCCOCCCCOCCCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)/C=C/CN(C)C)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is BXHBYEPLXDQKAT-JYCNGAFSSA-N. The full InChI is InChI=1S/C56H73ClFN9O8S/c1-37-51(76-36-62-37)39-19-17-38(18-20-39)33-59-54(71)47-30-41(68)34-67(47)55(72)52(56(2,3)4)65-50(70)15-8-7-9-24-73-25-10-11-26-74-27-12-13-28-75-48-32-45-42(31-46(48)64-49(69)16-14-23-66(5)6)53(61-35-60-45)63-40-21-22-44(58)43(57)29-40/h14,16-22,29,31-32,35-36,41,47,52,68H,7-13,15,23-28,30,33-34H2,1-6H3,(H,59,71)(H,64,69)(H,65,70)(H,60,61,63)/b16-14+/t41-,47+,52-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1086.77 g/mol, XLogP of 9.00, 29 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[6-[4-[4-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135157218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).