N-[2-[(3aR,6aS)-2-[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]propylamino]-3-oxopropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide

C67H95F2N15O7S — CID 174282275

About N-[2-[(3aR,6aS)-2-[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]propylamino]-3-oxopropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide

N-[2-[(3aR,6aS)-2-[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]propylamino]-3-oxopropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide (PubChem CID 174282275) has the molecular formula C67H95F2N15O7S and a molecular weight of 1292.66 g/mol. Its IUPAC name is N-[2-[(3aR,6aS)-2-[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]propylamino]-3-oxopropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide.

Molecular Properties

• Compound Name: N-[2-[(3aR,6aS)-2-[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]propylamino]-3-oxopropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide
• PubChem CID: 174282275
• Molecular Formula: C67H95F2N15O7S
• Molecular Weight: 1292.66 g/mol
• Exact Mass: 1291.72
• IUPAC Name: N-[2-[(3aR,6aS)-2-[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]propylamino]-3-oxopropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(=O)NCCN2C[C@@H]3CN(CCC(=O)NCCCNc4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)C[C@@H]3C2)C(C)(C)C)cc1
• InChI: InChI=1S/C67H95F2N15O7S/c1-43(45-9-11-46(12-10-45)61-44(2)75-42-92-61)76-63(90)54-30-50(85)38-84(54)64(91)62(65(3,4)5)77-59(88)14-13-57(86)72-22-28-81-36-48-34-80(35-49(48)37-81)23-15-58(87)71-21-8-20-70-55-32-56(74-41-73-55)82-26-18-67(19-27-82)40-83(39-60(89)78-67)53-31-51(68)47(29-52(53)69)33-79-24-16-66(6,7)17-25-79/h9-12,29,31-32,41-43,48-50,54,62,85H,8,13-28,30,33-40H2,1-7H3,(H,71,87)(H,72,86)(H,76,90)(H,77,88)(H,78,89)(H,70,73,74)/t43-,48-,49+,50+,54-,62+/m0/s1
• InChIKey: LSKXCJLMMLENML-MZXCSWROSA-N
• XLogP: 5.22
• TPSA: 252.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1292.66
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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 N-[2-[(3aR,6aS)-2-[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]propylamino]-3-oxopropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide?

The IUPAC name of N-[2-[(3aR,6aS)-2-[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]propylamino]-3-oxopropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide (CID 174282275) is N-[2-[(3aR,6aS)-2-[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]propylamino]-3-oxopropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide.

What is the SMILES notation for N-[2-[(3aR,6aS)-2-[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]propylamino]-3-oxopropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide?

The canonical SMILES for N-[2-[(3aR,6aS)-2-[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]propylamino]-3-oxopropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(=O)NCCN2C[C@@H]3CN(CCC(=O)NCCCNc4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)C[C@@H]3C2)C(C)(C)C)cc1.

What is the InChIKey of N-[2-[(3aR,6aS)-2-[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]propylamino]-3-oxopropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide?

The InChIKey is LSKXCJLMMLENML-MZXCSWROSA-N. The full InChI is InChI=1S/C67H95F2N15O7S/c1-43(45-9-11-46(12-10-45)61-44(2)75-42-92-61)76-63(90)54-30-50(85)38-84(54)64(91)62(65(3,4)5)77-59(88)14-13-57(86)72-22-28-81-36-48-34-80(35-49(48)37-81)23-15-58(87)71-21-8-20-70-55-32-56(74-41-73-55)82-26-18-67(19-27-82)40-83(39-60(89)78-67)53-31-51(68)47(29-52(53)69)33-79-24-16-66(6,7)17-25-79/h9-12,29,31-32,41-43,48-50,54,62,85H,8,13-28,30,33-40H2,1-7H3,(H,71,87)(H,72,86)(H,76,90)(H,77,88)(H,78,89)(H,70,73,74)/t43-,48-,49+,50+,54-,62+/m0/s1.

What are the key properties of N-[2-[(3aR,6aS)-2-[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]propylamino]-3-oxopropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide?

N-[2-[(3aR,6aS)-2-[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]propylamino]-3-oxopropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide has a molecular weight of 1292.66 g/mol, XLogP of 5.22, 24 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3aR,6aS)-2-[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]propylamino]-3-oxopropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide is sourced from PubChem (CID 174282275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).