(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]propylamino]-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

C56H82F2N12O5 — CID 174282224

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]propylamino]-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]propylamino]-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 174282224) has the molecular formula C56H82F2N12O5 and a molecular weight of 1041.35 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]propylamino]-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]propylamino]-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: 174282224
• Molecular Formula: C56H82F2N12O5
• Molecular Weight: 1041.35 g/mol
• Exact Mass: 1040.65
• 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]propylamino]-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)NCCCNc3cc(N4CCC5(CC4)CN(c4cc(F)c(CN6CCC(C)(C)CC6)cc4F)CC(=O)N5)ncn3)C[C@@H]2C1
• InChI: InChI=1S/C56H82F2N12O5/c1-38(2)24-46(64-54(75)52(73)39(3)25-40-10-7-6-8-11-40)53(74)61-18-23-67-30-42-32-68(33-43(42)31-67)34-50(71)60-17-9-16-59-48-28-49(63-37-62-48)69-21-14-56(15-22-69)36-70(35-51(72)65-56)47-27-44(57)41(26-45(47)58)29-66-19-12-55(4,5)13-20-66/h6-8,10-11,26-28,37-39,42-43,46,52,73H,9,12-25,29-36H2,1-5H3,(H,60,71)(H,61,74)(H,64,75)(H,65,72)(H,59,62,63)/t39-,42-,43+,46+,52+/m1/s1
• InChIKey: RWTJPOJZYWRXQQ-YWQXYRAHSA-N
• XLogP: 4.02
• TPSA: 190.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.35
LogP ≤ 5	4.02
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-[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]propylamino]-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]propylamino]-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 174282224) 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]propylamino]-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]propylamino]-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]propylamino]-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)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-[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]propylamino]-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 RWTJPOJZYWRXQQ-YWQXYRAHSA-N. The full InChI is InChI=1S/C56H82F2N12O5/c1-38(2)24-46(64-54(75)52(73)39(3)25-40-10-7-6-8-11-40)53(74)61-18-23-67-30-42-32-68(33-43(42)31-67)34-50(71)60-17-9-16-59-48-28-49(63-37-62-48)69-21-14-56(15-22-69)36-70(35-51(72)65-56)47-27-44(57)41(26-45(47)58)29-66-19-12-55(4,5)13-20-66/h6-8,10-11,26-28,37-39,42-43,46,52,73H,9,12-25,29-36H2,1-5H3,(H,60,71)(H,61,74)(H,64,75)(H,65,72)(H,59,62,63)/t39-,42-,43+,46+,52+/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]propylamino]-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]propylamino]-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 1041.35 g/mol, XLogP of 4.02, 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]propylamino]-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 174282224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).