(2S)-4-[3-[(5S)-2-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C62H90F2N14O6 — CID 174278643

About (2S)-4-[3-[(5S)-2-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S)-4-[3-[(5S)-2-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 174278643) has the molecular formula C62H90F2N14O6 and a molecular weight of 1165.49 g/mol. Its IUPAC name is (2S)-4-[3-[(5S)-2-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[3-[(5S)-2-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 174278643
• Molecular Formula: C62H90F2N14O6
• Molecular Weight: 1165.49 g/mol
• Exact Mass: 1164.71
• IUPAC Name: (2S)-4-[3-[(5S)-2-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CC(NC(=O)CCN2CC[C@]3(CCN(CCOCCNc4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)C3)C2)C[C@H]1C(=O)N[C@H]1CCCc2ccccc21
• InChI: InChI=1S/C62H90F2N14O6/c1-42(65-5)57(81)69-43(2)59(83)78-36-46(32-52(78)58(82)71-50-12-8-10-44-9-6-7-11-47(44)50)70-55(79)13-21-74-24-16-61(38-74)17-25-75(39-61)28-30-84-29-20-66-53-34-54(68-41-67-53)76-26-18-62(19-27-76)40-77(37-56(80)72-62)51-33-48(63)45(31-49(51)64)35-73-22-14-60(3,4)15-23-73/h6-7,9,11,31,33-34,41-43,46,50,52,65H,8,10,12-30,32,35-40H2,1-5H3,(H,69,81)(H,70,79)(H,71,82)(H,72,80)(H,66,67,68)/t42-,43-,46?,50-,52-,61-/m0/s1
• InChIKey: OUCHLZHZFKCEHP-HBZAZCJLSA-N
• XLogP: 3.96
• TPSA: 211.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.49
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-[(5S)-2-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-4-[3-[(5S)-2-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 174278643) is (2S)-4-[3-[(5S)-2-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-4-[3-[(5S)-2-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-4-[3-[(5S)-2-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CC(NC(=O)CCN2CC[C@]3(CCN(CCOCCNc4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)C3)C2)C[C@H]1C(=O)N[C@H]1CCCc2ccccc21.

What is the InChIKey of (2S)-4-[3-[(5S)-2-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is OUCHLZHZFKCEHP-HBZAZCJLSA-N. The full InChI is InChI=1S/C62H90F2N14O6/c1-42(65-5)57(81)69-43(2)59(83)78-36-46(32-52(78)58(82)71-50-12-8-10-44-9-6-7-11-47(44)50)70-55(79)13-21-74-24-16-61(38-74)17-25-75(39-61)28-30-84-29-20-66-53-34-54(68-41-67-53)76-26-18-62(19-27-76)40-77(37-56(80)72-62)51-33-48(63)45(31-49(51)64)35-73-22-14-60(3,4)15-23-73/h6-7,9,11,31,33-34,41-43,46,50,52,65H,8,10,12-30,32,35-40H2,1-5H3,(H,69,81)(H,70,79)(H,71,82)(H,72,80)(H,66,67,68)/t42-,43-,46?,50-,52-,61-/m0/s1.

What are the key properties of (2S)-4-[3-[(5S)-2-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S)-4-[3-[(5S)-2-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1165.49 g/mol, XLogP of 3.96, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[3-[(5S)-2-[2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethoxy]ethyl]-2,7-diazaspiro[4.4]nonan-7-yl]propanoylamino]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174278643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).