(2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid

C53H64N10O11 — CID 170636785

About (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid

(2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid (PubChem CID 170636785) has the molecular formula C53H64N10O11 and a molecular weight of 1017.15 g/mol. Its IUPAC name is (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid
• PubChem CID: 170636785
• Molecular Formula: C53H64N10O11
• Molecular Weight: 1017.15 g/mol
• Exact Mass: 1016.48
• IUPAC Name: (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid
• SMILES: CC(C)(C)CC[C@H](NC(=O)c1ccc(Oc2cccc(C(=O)NCCOCCOCCOCCOCCOCCNc3ncc(-c4ccc5c(n4)N(Cc4cccnc4C#N)C(C)(C)C5=O)cn3)c2)nc1)C(=O)O
• InChI: InChI=1S/C53H64N10O11/c1-52(2,3)16-15-43(50(67)68)62-49(66)37-11-14-45(58-32-37)74-40-10-6-8-36(30-40)48(65)56-18-20-69-22-24-71-26-28-73-29-27-72-25-23-70-21-19-57-51-59-33-39(34-60-51)42-13-12-41-46(64)53(4,5)63(47(41)61-42)35-38-9-7-17-55-44(38)31-54/h6-14,17,30,32-34,43H,15-16,18-29,35H2,1-5H3,(H,56,65)(H,62,66)(H,67,68)(H,57,59,60)/t43-/m0/s1
• InChIKey: VUAHTPRUPPSYTP-QLKFWGTOSA-N
• XLogP: 5.91
• TPSA: 271.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.15
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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-[2-[2-[2-[2-[2-[2-[[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?

The IUPAC name of (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid (CID 170636785) is (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid.

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

The canonical SMILES for (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid is CC(C)(C)CC[C@H](NC(=O)c1ccc(Oc2cccc(C(=O)NCCOCCOCCOCCOCCOCCNc3ncc(-c4ccc5c(n4)N(Cc4cccnc4C#N)C(C)(C)C5=O)cn3)c2)nc1)C(=O)O.

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

The InChIKey is VUAHTPRUPPSYTP-QLKFWGTOSA-N. The full InChI is InChI=1S/C53H64N10O11/c1-52(2,3)16-15-43(50(67)68)62-49(66)37-11-14-45(58-32-37)74-40-10-6-8-36(30-40)48(65)56-18-20-69-22-24-71-26-28-73-29-27-72-25-23-70-21-19-57-51-59-33-39(34-60-51)42-13-12-41-46(64)53(4,5)63(47(41)61-42)35-38-9-7-17-55-44(38)31-54/h6-14,17,30,32-34,43H,15-16,18-29,35H2,1-5H3,(H,56,65)(H,62,66)(H,67,68)(H,57,59,60)/t43-/m0/s1.

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

(2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid has a molecular weight of 1017.15 g/mol, XLogP of 5.91, 30 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 170636785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).