N-[2-[2-[(5R)-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]-N'-[2-formyl-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]butanediamide

C76H105F2N15O8S — CID 174284269

About N-[2-[2-[(5R)-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]-N'-[2-formyl-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]butanediamide

N-[2-[2-[(5R)-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]-N'-[2-formyl-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]butanediamide (PubChem CID 174284269) has the molecular formula C76H105F2N15O8S and a molecular weight of 1426.84 g/mol. Its IUPAC name is N-[2-[2-[(5R)-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]-N'-[2-formyl-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]butanediamide.

Molecular Properties

• Compound Name: N-[2-[2-[(5R)-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]-N'-[2-formyl-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]butanediamide
• PubChem CID: 174284269
• Molecular Formula: C76H105F2N15O8S
• Molecular Weight: 1426.84 g/mol
• Exact Mass: 1425.80
• IUPAC Name: N-[2-[2-[(5R)-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]-N'-[2-formyl-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]butanediamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2CC(C=O)(NC(=O)CCC(=O)NCCOCCN2CC[C@@]3(CCN(CCC(=O)NCc4cccc(CNc5cc(N6CCC7(CC6)CN(c6cc(F)c(CN8CCC(C)(C)CC8)cc6F)CC(=O)N7)ncn5)c4)C3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C76H105F2N15O8S/c1-52(56-11-13-57(14-12-56)70-53(2)84-51-102-70)85-71(100)63-37-59(95)43-92(63)48-76(49-94,72(3,4)5)87-68(98)16-15-66(96)79-24-33-101-34-32-90-29-21-74(46-90)20-28-89(45-74)25-17-67(97)81-41-55-10-8-9-54(35-55)40-80-64-39-65(83-50-82-64)91-30-22-75(23-31-91)47-93(44-69(99)86-75)62-38-60(77)58(36-61(62)78)42-88-26-18-73(6,7)19-27-88/h8-14,35-36,38-39,49-52,59,63,95H,15-34,37,40-48H2,1-7H3,(H,79,96)(H,81,97)(H,85,100)(H,86,99)(H,87,98)(H,80,82,83)/t52-,59+,63-,74+,76?/m0/s1
• InChIKey: SSUBPXFRMRKTQS-IYGNAFAMSA-N
• XLogP: 7.13
• TPSA: 262.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1426.84
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(5R)-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]-N'-[2-formyl-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]butanediamide?

The IUPAC name of N-[2-[2-[(5R)-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]-N'-[2-formyl-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]butanediamide (CID 174284269) is N-[2-[2-[(5R)-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]-N'-[2-formyl-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]butanediamide.

What is the SMILES notation for N-[2-[2-[(5R)-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]-N'-[2-formyl-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]butanediamide?

The canonical SMILES for N-[2-[2-[(5R)-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]-N'-[2-formyl-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]butanediamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2CC(C=O)(NC(=O)CCC(=O)NCCOCCN2CC[C@@]3(CCN(CCC(=O)NCc4cccc(CNc5cc(N6CCC7(CC6)CN(c6cc(F)c(CN8CCC(C)(C)CC8)cc6F)CC(=O)N7)ncn5)c4)C3)C2)C(C)(C)C)cc1.

What is the InChIKey of N-[2-[2-[(5R)-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]-N'-[2-formyl-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]butanediamide?

The InChIKey is SSUBPXFRMRKTQS-IYGNAFAMSA-N. The full InChI is InChI=1S/C76H105F2N15O8S/c1-52(56-11-13-57(14-12-56)70-53(2)84-51-102-70)85-71(100)63-37-59(95)43-92(63)48-76(49-94,72(3,4)5)87-68(98)16-15-66(96)79-24-33-101-34-32-90-29-21-74(46-90)20-28-89(45-74)25-17-67(97)81-41-55-10-8-9-54(35-55)40-80-64-39-65(83-50-82-64)91-30-22-75(23-31-91)47-93(44-69(99)86-75)62-38-60(77)58(36-61(62)78)42-88-26-18-73(6,7)19-27-88/h8-14,35-36,38-39,49-52,59,63,95H,15-34,37,40-48H2,1-7H3,(H,79,96)(H,81,97)(H,85,100)(H,86,99)(H,87,98)(H,80,82,83)/t52-,59+,63-,74+,76?/m0/s1.

What are the key properties of N-[2-[2-[(5R)-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]-N'-[2-formyl-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]butanediamide?

N-[2-[2-[(5R)-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]-N'-[2-formyl-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]butanediamide has a molecular weight of 1426.84 g/mol, XLogP of 7.13, 29 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(5R)-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]-N'-[2-formyl-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]butanediamide is sourced from PubChem (CID 174284269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).