(2S)-N-[3-[(5S)-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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-7-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide

C64H90F2N12O5 — CID 174283890

About (2S)-N-[3-[(5S)-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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-7-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide

(2S)-N-[3-[(5S)-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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-7-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide (PubChem CID 174283890) has the molecular formula C64H90F2N12O5 and a molecular weight of 1145.50 g/mol. Its IUPAC name is (2S)-N-[3-[(5S)-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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-7-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[3-[(5S)-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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-7-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide
• PubChem CID: 174283890
• Molecular Formula: C64H90F2N12O5
• Molecular Weight: 1145.50 g/mol
• Exact Mass: 1144.71
• IUPAC Name: (2S)-N-[3-[(5S)-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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-7-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)NCCCN1CC[C@]2(CCN(CCC(=O)NCc3cccc(CNc4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)c3)C2)C1
• InChI: InChI=1S/C64H90F2N12O5/c1-45(2)31-53(72-61(83)59(81)46(3)32-47-11-7-6-8-12-47)60(82)67-22-10-23-75-27-18-63(41-75)19-28-76(42-63)24-15-57(79)69-38-49-14-9-13-48(33-49)37-68-55-36-56(71-44-70-55)77-29-20-64(21-30-77)43-78(40-58(80)73-64)54-35-51(65)50(34-52(54)66)39-74-25-16-62(4,5)17-26-74/h6-9,11-14,33-36,44-46,53,59,81H,10,15-32,37-43H2,1-5H3,(H,67,82)(H,69,79)(H,72,83)(H,73,80)(H,68,70,71)/t46-,53+,59+,63+/m1/s1
• InChIKey: QOFHIWZNGJMFDY-JVHPBHLKSA-N
• XLogP: 6.65
• TPSA: 190.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1145.50
LogP ≤ 5	6.65
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-[(5S)-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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-7-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[3-[(5S)-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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-7-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide (CID 174283890) is (2S)-N-[3-[(5S)-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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-7-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[3-[(5S)-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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-7-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[3-[(5S)-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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-7-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)NCCCN1CC[C@]2(CCN(CCC(=O)NCc3cccc(CNc4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)c3)C2)C1.

What is the InChIKey of (2S)-N-[3-[(5S)-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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-7-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide?

The InChIKey is QOFHIWZNGJMFDY-JVHPBHLKSA-N. The full InChI is InChI=1S/C64H90F2N12O5/c1-45(2)31-53(72-61(83)59(81)46(3)32-47-11-7-6-8-12-47)60(82)67-22-10-23-75-27-18-63(41-75)19-28-76(42-63)24-15-57(79)69-38-49-14-9-13-48(33-49)37-68-55-36-56(71-44-70-55)77-29-20-64(21-30-77)43-78(40-58(80)73-64)54-35-51(65)50(34-52(54)66)39-74-25-16-62(4,5)17-26-74/h6-9,11-14,33-36,44-46,53,59,81H,10,15-32,37-43H2,1-5H3,(H,67,82)(H,69,79)(H,72,83)(H,73,80)(H,68,70,71)/t46-,53+,59+,63+/m1/s1.

What are the key properties of (2S)-N-[3-[(5S)-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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-7-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide?

(2S)-N-[3-[(5S)-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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-7-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide has a molecular weight of 1145.50 g/mol, XLogP of 6.65, 24 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-[(5S)-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]methyl]phenyl]methylamino]-3-oxopropyl]-2,7-diazaspiro[4.4]nonan-7-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 174283890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).