(2S,4R)-1-[(2S)-2-[6-[2-[2-[2-[6-[4-[3-[3-cyano-6-methoxy-4-(4-phenoxyanilino)quinolin-7-yl]oxypropyl]piperazin-1-yl]hexoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C70H93N9O11S — CID 169001284

About (2S,4R)-1-[(2S)-2-[6-[2-[2-[2-[6-[4-[3-[3-cyano-6-methoxy-4-(4-phenoxyanilino)quinolin-7-yl]oxypropyl]piperazin-1-yl]hexoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[6-[4-[3-[3-cyano-6-methoxy-4-(4-phenoxyanilino)quinolin-7-yl]oxypropyl]piperazin-1-yl]hexoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 169001284) has the molecular formula C70H93N9O11S and a molecular weight of 1268.63 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[6-[2-[2-[2-[6-[4-[3-[3-cyano-6-methoxy-4-(4-phenoxyanilino)quinolin-7-yl]oxypropyl]piperazin-1-yl]hexoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[6-[4-[3-[3-cyano-6-methoxy-4-(4-phenoxyanilino)quinolin-7-yl]oxypropyl]piperazin-1-yl]hexoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 169001284
• Molecular Formula: C70H93N9O11S
• Molecular Weight: 1268.63 g/mol
• Exact Mass: 1267.67
• IUPAC Name: (2S,4R)-1-[(2S)-2-[6-[2-[2-[2-[6-[4-[3-[3-cyano-6-methoxy-4-(4-phenoxyanilino)quinolin-7-yl]oxypropyl]piperazin-1-yl]hexoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc2c(Nc3ccc(Oc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCN(CCCCCCOCCOCCOCCOCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
• InChI: InChI=1S/C70H93N9O11S/c1-51-66(91-50-74-51)53-22-20-52(21-23-53)47-73-68(82)61-43-56(80)49-79(61)69(83)67(70(2,3)4)76-64(81)19-12-9-15-35-86-38-40-88-42-41-87-39-37-85-34-14-7-6-13-28-77-30-32-78(33-31-77)29-16-36-89-63-45-60-59(44-62(63)84-5)65(54(46-71)48-72-60)75-55-24-26-58(27-25-55)90-57-17-10-8-11-18-57/h8,10-11,17-18,20-27,44-45,48,50,56,61,67,80H,6-7,9,12-16,19,28-43,47,49H2,1-5H3,(H,72,75)(H,73,82)(H,76,81)/t56-,61+,67-/m1/s1
• InChIKey: QBLPIVOAZHIORL-NJOUJDDHSA-N
• XLogP: 10.47
• TPSA: 231.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 38
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.63
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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)-2-[6-[2-[2-[2-[6-[4-[3-[3-cyano-6-methoxy-4-(4-phenoxyanilino)quinolin-7-yl]oxypropyl]piperazin-1-yl]hexoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[6-[4-[3-[3-cyano-6-methoxy-4-(4-phenoxyanilino)quinolin-7-yl]oxypropyl]piperazin-1-yl]hexoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 169001284) is (2S,4R)-1-[(2S)-2-[6-[2-[2-[2-[6-[4-[3-[3-cyano-6-methoxy-4-(4-phenoxyanilino)quinolin-7-yl]oxypropyl]piperazin-1-yl]hexoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[6-[4-[3-[3-cyano-6-methoxy-4-(4-phenoxyanilino)quinolin-7-yl]oxypropyl]piperazin-1-yl]hexoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[6-[4-[3-[3-cyano-6-methoxy-4-(4-phenoxyanilino)quinolin-7-yl]oxypropyl]piperazin-1-yl]hexoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1cc2c(Nc3ccc(Oc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCN(CCCCCCOCCOCCOCCOCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[6-[2-[2-[2-[6-[4-[3-[3-cyano-6-methoxy-4-(4-phenoxyanilino)quinolin-7-yl]oxypropyl]piperazin-1-yl]hexoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is QBLPIVOAZHIORL-NJOUJDDHSA-N. The full InChI is InChI=1S/C70H93N9O11S/c1-51-66(91-50-74-51)53-22-20-52(21-23-53)47-73-68(82)61-43-56(80)49-79(61)69(83)67(70(2,3)4)76-64(81)19-12-9-15-35-86-38-40-88-42-41-87-39-37-85-34-14-7-6-13-28-77-30-32-78(33-31-77)29-16-36-89-63-45-60-59(44-62(63)84-5)65(54(46-71)48-72-60)75-55-24-26-58(27-25-55)90-57-17-10-8-11-18-57/h8,10-11,17-18,20-27,44-45,48,50,56,61,67,80H,6-7,9,12-16,19,28-43,47,49H2,1-5H3,(H,72,75)(H,73,82)(H,76,81)/t56-,61+,67-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[6-[2-[2-[2-[6-[4-[3-[3-cyano-6-methoxy-4-(4-phenoxyanilino)quinolin-7-yl]oxypropyl]piperazin-1-yl]hexoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[6-[4-[3-[3-cyano-6-methoxy-4-(4-phenoxyanilino)quinolin-7-yl]oxypropyl]piperazin-1-yl]hexoxy]ethoxy]ethoxy]ethoxy]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 1268.63 g/mol, XLogP of 10.47, 38 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[6-[2-[2-[2-[6-[4-[3-[3-cyano-6-methoxy-4-(4-phenoxyanilino)quinolin-7-yl]oxypropyl]piperazin-1-yl]hexoxy]ethoxy]ethoxy]ethoxy]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 169001284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).