(2S)-N-[2-[4-[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]propylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide

C56H84F2N12O6 — CID 174282961

About (2S)-N-[2-[4-[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]propylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide

(2S)-N-[2-[4-[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]propylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide (PubChem CID 174282961) has the molecular formula C56H84F2N12O6 and a molecular weight of 1059.36 g/mol. Its IUPAC name is (2S)-N-[2-[4-[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]propylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[4-[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]propylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide
• PubChem CID: 174282961
• Molecular Formula: C56H84F2N12O6
• Molecular Weight: 1059.36 g/mol
• Exact Mass: 1058.66
• IUPAC Name: (2S)-N-[2-[4-[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]propylamino]-2-oxoethoxy]ethyl]piperazin-1-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)NCCN1CCN(CCOCC(=O)NCCCNc2cc(N3CCC4(CC3)CN(c3cc(F)c(CN5CCC(C)(C)CC5)cc3F)CC(=O)N4)ncn2)CC1
• InChI: InChI=1S/C56H84F2N12O6/c1-40(2)30-46(64-54(75)52(73)41(3)31-42-10-7-6-8-11-42)53(74)61-18-23-66-24-26-67(27-25-66)28-29-76-37-51(72)60-17-9-16-59-48-34-49(63-39-62-48)69-21-14-56(15-22-69)38-70(36-50(71)65-56)47-33-44(57)43(32-45(47)58)35-68-19-12-55(4,5)13-20-68/h6-8,10-11,32-34,39-41,46,52,73H,9,12-31,35-38H2,1-5H3,(H,60,72)(H,61,74)(H,64,75)(H,65,71)(H,59,62,63)/t41-,46+,52+/m1/s1
• InChIKey: ZVTTUAYJCNVBAO-ZYDBDCIASA-N
• XLogP: 3.79
• TPSA: 199.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.36
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-[4-[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]propylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[2-[4-[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]propylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide (CID 174282961) is (2S)-N-[2-[4-[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]propylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[2-[4-[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]propylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[2-[4-[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]propylamino]-2-oxoethoxy]ethyl]piperazin-1-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)NCCN1CCN(CCOCC(=O)NCCCNc2cc(N3CCC4(CC3)CN(c3cc(F)c(CN5CCC(C)(C)CC5)cc3F)CC(=O)N4)ncn2)CC1.

What is the InChIKey of (2S)-N-[2-[4-[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]propylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide?

The InChIKey is ZVTTUAYJCNVBAO-ZYDBDCIASA-N. The full InChI is InChI=1S/C56H84F2N12O6/c1-40(2)30-46(64-54(75)52(73)41(3)31-42-10-7-6-8-11-42)53(74)61-18-23-66-24-26-67(27-25-66)28-29-76-37-51(72)60-17-9-16-59-48-34-49(63-39-62-48)69-21-14-56(15-22-69)38-70(36-50(71)65-56)47-33-44(57)43(32-45(47)58)35-68-19-12-55(4,5)13-20-68/h6-8,10-11,32-34,39-41,46,52,73H,9,12-31,35-38H2,1-5H3,(H,60,72)(H,61,74)(H,64,75)(H,65,71)(H,59,62,63)/t41-,46+,52+/m1/s1.

What are the key properties of (2S)-N-[2-[4-[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]propylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide?

(2S)-N-[2-[4-[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]propylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide has a molecular weight of 1059.36 g/mol, XLogP of 3.79, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[4-[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]propylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethyl]-2-[[(2S,3R)-2-hydroxy-3-methyl-4-phenylbutanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 174282961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).