(2S)-N-[2-[(3aR,6aS)-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]methyl]phenyl]methylamino]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide

C61H84F2N12O5 — CID 174284381

About (2S)-N-[2-[(3aR,6aS)-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]methyl]phenyl]methylamino]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide

(2S)-N-[2-[(3aR,6aS)-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]methyl]phenyl]methylamino]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide (PubChem CID 174284381) has the molecular formula C61H84F2N12O5 and a molecular weight of 1103.42 g/mol. Its IUPAC name is (2S)-N-[2-[(3aR,6aS)-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]methyl]phenyl]methylamino]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[(3aR,6aS)-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]methyl]phenyl]methylamino]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide
• PubChem CID: 174284381
• Molecular Formula: C61H84F2N12O5
• Molecular Weight: 1103.42 g/mol
• Exact Mass: 1102.67
• IUPAC Name: (2S)-N-[2-[(3aR,6aS)-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]methyl]phenyl]methylamino]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]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)NCCN1C[C@@H]2CN(CC(=O)NCc3cccc(CNc4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)c3)C[C@@H]2C1
• InChI: InChI=1S/C61H84F2N12O5/c1-41(2)24-51(69-59(80)57(78)42(3)25-43-10-7-6-8-11-43)58(79)64-18-23-72-33-47-35-73(36-48(47)34-72)37-55(76)66-31-45-13-9-12-44(26-45)30-65-53-29-54(68-40-67-53)74-21-16-61(17-22-74)39-75(38-56(77)70-61)52-28-49(62)46(27-50(52)63)32-71-19-14-60(4,5)15-20-71/h6-13,26-29,40-42,47-48,51,57,78H,14-25,30-39H2,1-5H3,(H,64,79)(H,66,76)(H,69,80)(H,70,77)(H,65,67,68)/t42-,47-,48+,51+,57+/m1/s1
• InChIKey: XNPMSSGIOWHCHU-XQIZNLNRSA-N
• XLogP: 5.33
• TPSA: 190.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1103.42
LogP ≤ 5	5.33
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(3aR,6aS)-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]methyl]phenyl]methylamino]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[2-[(3aR,6aS)-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]methyl]phenyl]methylamino]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide (CID 174284381) is (2S)-N-[2-[(3aR,6aS)-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]methyl]phenyl]methylamino]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[2-[(3aR,6aS)-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]methyl]phenyl]methylamino]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[2-[(3aR,6aS)-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]methyl]phenyl]methylamino]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]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)NCCN1C[C@@H]2CN(CC(=O)NCc3cccc(CNc4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)c3)C[C@@H]2C1.

What is the InChIKey of (2S)-N-[2-[(3aR,6aS)-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]methyl]phenyl]methylamino]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide?

The InChIKey is XNPMSSGIOWHCHU-XQIZNLNRSA-N. The full InChI is InChI=1S/C61H84F2N12O5/c1-41(2)24-51(69-59(80)57(78)42(3)25-43-10-7-6-8-11-43)58(79)64-18-23-72-33-47-35-73(36-48(47)34-72)37-55(76)66-31-45-13-9-12-44(26-45)30-65-53-29-54(68-40-67-53)74-21-16-61(17-22-74)39-75(38-56(77)70-61)52-28-49(62)46(27-50(52)63)32-71-19-14-60(4,5)15-20-71/h6-13,26-29,40-42,47-48,51,57,78H,14-25,30-39H2,1-5H3,(H,64,79)(H,66,76)(H,69,80)(H,70,77)(H,65,67,68)/t42-,47-,48+,51+,57+/m1/s1.

What are the key properties of (2S)-N-[2-[(3aR,6aS)-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]methyl]phenyl]methylamino]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide?

(2S)-N-[2-[(3aR,6aS)-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]methyl]phenyl]methylamino]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide has a molecular weight of 1103.42 g/mol, XLogP of 5.33, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[(3aR,6aS)-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]methyl]phenyl]methylamino]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 174284381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).