(2S)-2-[[6-[3-[1-[2-[2-[4-[2-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid

C59H70N16O8 — CID 175985645

About (2S)-2-[[6-[3-[1-[2-[2-[4-[2-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid

(2S)-2-[[6-[3-[1-[2-[2-[4-[2-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid (PubChem CID 175985645) has the molecular formula C59H70N16O8 and a molecular weight of 1131.31 g/mol. Its IUPAC name is (2S)-2-[[6-[3-[1-[2-[2-[4-[2-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[6-[3-[1-[2-[2-[4-[2-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid
• PubChem CID: 175985645
• Molecular Formula: C59H70N16O8
• Molecular Weight: 1131.31 g/mol
• Exact Mass: 1130.56
• IUPAC Name: (2S)-2-[[6-[3-[1-[2-[2-[4-[2-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid
• SMILES: C[C@@H]1CN(c2ncc(-c3ccc4c(n3)N(Cc3cccnc3C#N)C(C)(C)C4=O)cn2)CCN1C(=O)CNC(=O)CN1CCN(CCOCCn2cc(-c3cccc(Oc4ccc(C(=O)N[C@@H](CCC(C)(C)C)C(=O)O)cn4)c3)nn2)CC1
• InChI: InChI=1S/C59H70N16O8/c1-39-35-72(57-64-32-43(33-65-57)46-14-13-45-53(78)59(5,6)75(54(45)66-46)36-42-10-8-18-61-48(42)30-60)23-24-74(39)52(77)34-62-50(76)38-71-21-19-70(20-22-71)25-27-82-28-26-73-37-49(68-69-73)40-9-7-11-44(29-40)83-51-15-12-41(31-63-51)55(79)67-47(56(80)81)16-17-58(2,3)4/h7-15,18,29,31-33,37,39,47H,16-17,19-28,34-36,38H2,1-6H3,(H,62,76)(H,67,79)(H,80,81)/t39-,47+/m1/s1
• InChIKey: SPBXDBCFHNKDIX-ZMLDLAMDSA-N
• XLogP: 4.73
• TPSA: 283.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1131.31
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[3-[1-[2-[2-[4-[2-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?

The IUPAC name of (2S)-2-[[6-[3-[1-[2-[2-[4-[2-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid (CID 175985645) is (2S)-2-[[6-[3-[1-[2-[2-[4-[2-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid.

What is the SMILES notation for (2S)-2-[[6-[3-[1-[2-[2-[4-[2-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?

The canonical SMILES for (2S)-2-[[6-[3-[1-[2-[2-[4-[2-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid is C[C@@H]1CN(c2ncc(-c3ccc4c(n3)N(Cc3cccnc3C#N)C(C)(C)C4=O)cn2)CCN1C(=O)CNC(=O)CN1CCN(CCOCCn2cc(-c3cccc(Oc4ccc(C(=O)N[C@@H](CCC(C)(C)C)C(=O)O)cn4)c3)nn2)CC1.

What is the InChIKey of (2S)-2-[[6-[3-[1-[2-[2-[4-[2-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?

The InChIKey is SPBXDBCFHNKDIX-ZMLDLAMDSA-N. The full InChI is InChI=1S/C59H70N16O8/c1-39-35-72(57-64-32-43(33-65-57)46-14-13-45-53(78)59(5,6)75(54(45)66-46)36-42-10-8-18-61-48(42)30-60)23-24-74(39)52(77)34-62-50(76)38-71-21-19-70(20-22-71)25-27-82-28-26-73-37-49(68-69-73)40-9-7-11-44(29-40)83-51-15-12-41(31-63-51)55(79)67-47(56(80)81)16-17-58(2,3)4/h7-15,18,29,31-33,37,39,47H,16-17,19-28,34-36,38H2,1-6H3,(H,62,76)(H,67,79)(H,80,81)/t39-,47+/m1/s1.

What are the key properties of (2S)-2-[[6-[3-[1-[2-[2-[4-[2-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?

(2S)-2-[[6-[3-[1-[2-[2-[4-[2-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid has a molecular weight of 1131.31 g/mol, XLogP of 4.73, 22 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-[3-[1-[2-[2-[4-[2-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 175985645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).