(2S)-N-[3-[(3aS,6aR)-5-[2-[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]propylamino]-2-oxoethoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide

C58H85F2N11O6 — CID 174283285

About (2S)-N-[3-[(3aS,6aR)-5-[2-[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]propylamino]-2-oxoethoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide

(2S)-N-[3-[(3aS,6aR)-5-[2-[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]propylamino]-2-oxoethoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide (PubChem CID 174283285) has the molecular formula C58H85F2N11O6 and a molecular weight of 1070.38 g/mol. Its IUPAC name is (2S)-N-[3-[(3aS,6aR)-5-[2-[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]propylamino]-2-oxoethoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[3-[(3aS,6aR)-5-[2-[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]propylamino]-2-oxoethoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide
• PubChem CID: 174283285
• Molecular Formula: C58H85F2N11O6
• Molecular Weight: 1070.38 g/mol
• Exact Mass: 1069.67
• IUPAC Name: (2S)-N-[3-[(3aS,6aR)-5-[2-[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]propylamino]-2-oxoethoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propyl]-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)NCCCN1C[C@H]2CC(OCC(=O)NCCCNc3cc(N4CCC5(CC4)CN(c4cc(F)c(CN6CCC(C)(C)CC6)cc4F)CC(=O)N5)ncn3)C[C@H]2C1
• InChI: InChI=1S/C58H85F2N11O6/c1-39(2)25-48(66-56(76)54(74)40(3)26-41-11-7-6-8-12-41)55(75)63-19-10-20-69-32-42-27-45(28-43(42)33-69)77-36-53(73)62-18-9-17-61-50-31-51(65-38-64-50)70-23-15-58(16-24-70)37-71(35-52(72)67-58)49-30-46(59)44(29-47(49)60)34-68-21-13-57(4,5)14-22-68/h6-8,11-12,29-31,38-40,42-43,45,48,54,74H,9-10,13-28,32-37H2,1-5H3,(H,62,73)(H,63,75)(H,66,76)(H,67,72)(H,61,64,65)/t40-,42-,43+,45?,48+,54+/m1/s1
• InChIKey: PNKYNPCMZIYTOL-MVQDIYPXSA-N
• XLogP: 5.27
• TPSA: 196.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1070.38
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-[3-[(3aS,6aR)-5-[2-[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]propylamino]-2-oxoethoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[3-[(3aS,6aR)-5-[2-[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]propylamino]-2-oxoethoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide (CID 174283285) is (2S)-N-[3-[(3aS,6aR)-5-[2-[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]propylamino]-2-oxoethoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[3-[(3aS,6aR)-5-[2-[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]propylamino]-2-oxoethoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[3-[(3aS,6aR)-5-[2-[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]propylamino]-2-oxoethoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propyl]-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)NCCCN1C[C@H]2CC(OCC(=O)NCCCNc3cc(N4CCC5(CC4)CN(c4cc(F)c(CN6CCC(C)(C)CC6)cc4F)CC(=O)N5)ncn3)C[C@H]2C1.

What is the InChIKey of (2S)-N-[3-[(3aS,6aR)-5-[2-[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]propylamino]-2-oxoethoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide?

The InChIKey is PNKYNPCMZIYTOL-MVQDIYPXSA-N. The full InChI is InChI=1S/C58H85F2N11O6/c1-39(2)25-48(66-56(76)54(74)40(3)26-41-11-7-6-8-12-41)55(75)63-19-10-20-69-32-42-27-45(28-43(42)33-69)77-36-53(73)62-18-9-17-61-50-31-51(65-38-64-50)70-23-15-58(16-24-70)37-71(35-52(72)67-58)49-30-46(59)44(29-47(49)60)34-68-21-13-57(4,5)14-22-68/h6-8,11-12,29-31,38-40,42-43,45,48,54,74H,9-10,13-28,32-37H2,1-5H3,(H,62,73)(H,63,75)(H,66,76)(H,67,72)(H,61,64,65)/t40-,42-,43+,45?,48+,54+/m1/s1.

What are the key properties of (2S)-N-[3-[(3aS,6aR)-5-[2-[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]propylamino]-2-oxoethoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide?

(2S)-N-[3-[(3aS,6aR)-5-[2-[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]propylamino]-2-oxoethoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide has a molecular weight of 1070.38 g/mol, XLogP of 5.27, 24 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-[(3aS,6aR)-5-[2-[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]propylamino]-2-oxoethoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 174283285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).