(2S)-N-[2-[2-[(5S)-7-[3-[[3-[[[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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethoxy]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide

C65H92F2N12O6 — CID 174284274

About (2S)-N-[2-[2-[(5S)-7-[3-[[3-[[[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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethoxy]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide

(2S)-N-[2-[2-[(5S)-7-[3-[[3-[[[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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethoxy]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide (PubChem CID 174284274) has the molecular formula C65H92F2N12O6 and a molecular weight of 1175.52 g/mol. Its IUPAC name is (2S)-N-[2-[2-[(5S)-7-[3-[[3-[[[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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethoxy]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[2-[(5S)-7-[3-[[3-[[[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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethoxy]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide
• PubChem CID: 174284274
• Molecular Formula: C65H92F2N12O6
• Molecular Weight: 1175.52 g/mol
• Exact Mass: 1174.72
• IUPAC Name: (2S)-N-[2-[2-[(5S)-7-[3-[[3-[[[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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethoxy]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](C)Cc1ccccc1)C(=O)NCCOCCN1CC[C@]2(CCN(CCC(=O)NCc3cccc(CNc4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)c3)C2)C1
• InChI: InChI=1S/C65H92F2N12O6/c1-46(2)32-54(73-62(84)60(82)47(3)33-48-10-7-6-8-11-48)61(83)68-21-30-85-31-29-77-26-18-64(43-77)17-25-76(42-64)22-14-58(80)70-39-50-13-9-12-49(34-50)38-69-56-37-57(72-45-71-56)78-27-19-65(20-28-78)44-79(41-59(81)74-65)55-36-52(66)51(35-53(55)67)40-75-23-15-63(4,5)16-24-75/h6-13,34-37,45-47,54,60,82H,14-33,38-44H2,1-5H3,(H,68,83)(H,70,80)(H,73,84)(H,74,81)(H,69,71,72)/t47-,54+,60+,64+/m1/s1
• InChIKey: LQBYKCSCBLGRHF-NBFQXETJSA-N
• XLogP: 6.27
• TPSA: 199.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1175.52
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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)-N-[2-[2-[(5S)-7-[3-[[3-[[[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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethoxy]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[2-[2-[(5S)-7-[3-[[3-[[[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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethoxy]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide (CID 174284274) is (2S)-N-[2-[2-[(5S)-7-[3-[[3-[[[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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethoxy]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[2-[2-[(5S)-7-[3-[[3-[[[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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethoxy]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[2-[2-[(5S)-7-[3-[[3-[[[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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethoxy]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](C)Cc1ccccc1)C(=O)NCCOCCN1CC[C@]2(CCN(CCC(=O)NCc3cccc(CNc4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)c3)C2)C1.

What is the InChIKey of (2S)-N-[2-[2-[(5S)-7-[3-[[3-[[[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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethoxy]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide?

The InChIKey is LQBYKCSCBLGRHF-NBFQXETJSA-N. The full InChI is InChI=1S/C65H92F2N12O6/c1-46(2)32-54(73-62(84)60(82)47(3)33-48-10-7-6-8-11-48)61(83)68-21-30-85-31-29-77-26-18-64(43-77)17-25-76(42-64)22-14-58(80)70-39-50-13-9-12-49(34-50)38-69-56-37-57(72-45-71-56)78-27-19-65(20-28-78)44-79(41-59(81)74-65)55-36-52(66)51(35-53(55)67)40-75-23-15-63(4,5)16-24-75/h6-13,34-37,45-47,54,60,82H,14-33,38-44H2,1-5H3,(H,68,83)(H,70,80)(H,73,84)(H,74,81)(H,69,71,72)/t47-,54+,60+,64+/m1/s1.

What are the key properties of (2S)-N-[2-[2-[(5S)-7-[3-[[3-[[[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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethoxy]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide?

(2S)-N-[2-[2-[(5S)-7-[3-[[3-[[[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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethoxy]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide has a molecular weight of 1175.52 g/mol, XLogP of 6.27, 26 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[2-[(5S)-7-[3-[[3-[[[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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethoxy]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 174284274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).