(2S)-1-[(2S)-2-[11-[[(Z)-3-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-1-hydrazinyl-3-iminoprop-1-enyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C59H88F2N12O4S — CID 177194635

About (2S)-1-[(2S)-2-[11-[[(Z)-3-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-1-hydrazinyl-3-iminoprop-1-enyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[11-[[(Z)-3-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-1-hydrazinyl-3-iminoprop-1-enyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 177194635) has the molecular formula C59H88F2N12O4S and a molecular weight of 1099.50 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[11-[[(Z)-3-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-1-hydrazinyl-3-iminoprop-1-enyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[11-[[(Z)-3-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-1-hydrazinyl-3-iminoprop-1-enyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 177194635
• Molecular Formula: C59H88F2N12O4S
• Molecular Weight: 1099.50 g/mol
• Exact Mass: 1098.67
• IUPAC Name: (2S)-1-[(2S)-2-[11-[[(Z)-3-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-1-hydrazinyl-3-iminoprop-1-enyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\C=C(/NN)NCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)N1CCC2(CC1)CN(c1cc(F)c(CN3CCC(C)(C)CC3)cc1F)CC(=O)N2
• InChI: InChI=1S/C59H88F2N12O4S/c1-40(42-19-21-43(22-20-42)53-41(2)65-39-78-53)66-55(76)47-17-16-28-73(47)56(77)54(57(3,4)5)67-51(74)18-14-12-10-8-9-11-13-15-27-64-50(69-63)35-49(62)71-31-25-59(26-32-71)38-72(37-52(75)68-59)48-34-45(60)44(33-46(48)61)36-70-29-23-58(6,7)24-30-70/h19-22,33-35,39-40,47,54,62,64,69H,8-18,23-32,36-38,63H2,1-7H3,(H,66,76)(H,67,74)(H,68,75)/b50-35-,62-49+/t40?,47-,54+/m0/s1
• InChIKey: CVCHWIJCLQQOBP-UOMSQUHQSA-N
• XLogP: 8.57
• TPSA: 204.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1099.50
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[11-[[(Z)-3-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-1-hydrazinyl-3-iminoprop-1-enyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[11-[[(Z)-3-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-1-hydrazinyl-3-iminoprop-1-enyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 177194635) is (2S)-1-[(2S)-2-[11-[[(Z)-3-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-1-hydrazinyl-3-iminoprop-1-enyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[11-[[(Z)-3-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-1-hydrazinyl-3-iminoprop-1-enyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[11-[[(Z)-3-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-1-hydrazinyl-3-iminoprop-1-enyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is [H]/N=C(\C=C(/NN)NCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)N1CCC2(CC1)CN(c1cc(F)c(CN3CCC(C)(C)CC3)cc1F)CC(=O)N2.

What is the InChIKey of (2S)-1-[(2S)-2-[11-[[(Z)-3-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-1-hydrazinyl-3-iminoprop-1-enyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is CVCHWIJCLQQOBP-UOMSQUHQSA-N. The full InChI is InChI=1S/C59H88F2N12O4S/c1-40(42-19-21-43(22-20-42)53-41(2)65-39-78-53)66-55(76)47-17-16-28-73(47)56(77)54(57(3,4)5)67-51(74)18-14-12-10-8-9-11-13-15-27-64-50(69-63)35-49(62)71-31-25-59(26-32-71)38-72(37-52(75)68-59)48-34-45(60)44(33-46(48)61)36-70-29-23-58(6,7)24-30-70/h19-22,33-35,39-40,47,54,62,64,69H,8-18,23-32,36-38,63H2,1-7H3,(H,66,76)(H,67,74)(H,68,75)/b50-35-,62-49+/t40?,47-,54+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[11-[[(Z)-3-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-1-hydrazinyl-3-iminoprop-1-enyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[11-[[(Z)-3-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-1-hydrazinyl-3-iminoprop-1-enyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1099.50 g/mol, XLogP of 8.57, 23 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[11-[[(Z)-3-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-1-hydrazinyl-3-iminoprop-1-enyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177194635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).