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

C63H88F2N12O5 — CID 174284046

About (2S)-N-[3-[(5S)-2-[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]-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-[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]-2,7-diazaspiro[4.4]nonan-7-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide (PubChem CID 174284046) has the molecular formula C63H88F2N12O5 and a molecular weight of 1131.47 g/mol. Its IUPAC name is (2S)-N-[3-[(5S)-2-[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]-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-[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]-2,7-diazaspiro[4.4]nonan-7-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide
• PubChem CID: 174284046
• Molecular Formula: C63H88F2N12O5
• Molecular Weight: 1131.47 g/mol
• Exact Mass: 1130.70
• IUPAC Name: (2S)-N-[3-[(5S)-2-[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]-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(CC(=O)NCc3cccc(CNc4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)c3)C2)C1
• InChI: InChI=1S/C63H88F2N12O5/c1-44(2)29-52(71-60(82)58(80)45(3)30-46-11-7-6-8-12-46)59(81)66-21-10-22-74-25-17-62(40-74)18-26-75(41-62)38-56(78)68-36-48-14-9-13-47(31-48)35-67-54-34-55(70-43-69-54)76-27-19-63(20-28-76)42-77(39-57(79)72-63)53-33-50(64)49(32-51(53)65)37-73-23-15-61(4,5)16-24-73/h6-9,11-14,31-34,43-45,52,58,80H,10,15-30,35-42H2,1-5H3,(H,66,81)(H,68,78)(H,71,82)(H,72,79)(H,67,69,70)/t45-,52+,58+,62+/m1/s1
• InChIKey: KXNVCLKQHJVHDJ-BTTLOIBCSA-N
• XLogP: 6.26
• TPSA: 190.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1131.47
LogP ≤ 5	6.26
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-[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]-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-[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]-2,7-diazaspiro[4.4]nonan-7-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide (CID 174284046) is (2S)-N-[3-[(5S)-2-[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]-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-[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]-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-[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]-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(CC(=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-[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]-2,7-diazaspiro[4.4]nonan-7-yl]propyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide?

The InChIKey is KXNVCLKQHJVHDJ-BTTLOIBCSA-N. The full InChI is InChI=1S/C63H88F2N12O5/c1-44(2)29-52(71-60(82)58(80)45(3)30-46-11-7-6-8-12-46)59(81)66-21-10-22-74-25-17-62(40-74)18-26-75(41-62)38-56(78)68-36-48-14-9-13-47(31-48)35-67-54-34-55(70-43-69-54)76-27-19-63(20-28-76)42-77(39-57(79)72-63)53-33-50(64)49(32-51(53)65)37-73-23-15-61(4,5)16-24-73/h6-9,11-14,31-34,43-45,52,58,80H,10,15-30,35-42H2,1-5H3,(H,66,81)(H,68,78)(H,71,82)(H,72,79)(H,67,69,70)/t45-,52+,58+,62+/m1/s1.

What are the key properties of (2S)-N-[3-[(5S)-2-[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]-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-[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]-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 1131.47 g/mol, XLogP of 6.26, 23 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-[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]-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 174284046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).