(2S)-2-[[2-[3-[[5-[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]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]oxy]phenoxy]acetyl]amino]-5,5-dimethylhexanoic acid

C50H57N9O11 — CID 170636933

About (2S)-2-[[2-[3-[[5-[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]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]oxy]phenoxy]acetyl]amino]-5,5-dimethylhexanoic acid

(2S)-2-[[2-[3-[[5-[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]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]oxy]phenoxy]acetyl]amino]-5,5-dimethylhexanoic acid (PubChem CID 170636933) has the molecular formula C50H57N9O11 and a molecular weight of 960.06 g/mol. Its IUPAC name is (2S)-2-[[2-[3-[[5-[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]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]oxy]phenoxy]acetyl]amino]-5,5-dimethylhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[3-[[5-[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]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]oxy]phenoxy]acetyl]amino]-5,5-dimethylhexanoic acid
• PubChem CID: 170636933
• Molecular Formula: C50H57N9O11
• Molecular Weight: 960.06 g/mol
• Exact Mass: 959.42
• IUPAC Name: (2S)-2-[[2-[3-[[5-[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]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]oxy]phenoxy]acetyl]amino]-5,5-dimethylhexanoic acid
• SMILES: CC(C)(C)CC[C@H](NC(=O)COc1cccc(Oc2ccc(C(=O)NCCOCCOCCOCCOc3ncc(-c4ccc5c(n4)N(Cc4cccnc4C#N)C(C)(C)C5=O)cn3)cn2)c1)C(=O)O
• InChI: InChI=1S/C50H57N9O11/c1-49(2,3)16-15-40(47(63)64)57-42(60)32-69-36-9-6-10-37(26-36)70-43-14-11-33(28-54-43)46(62)53-18-19-65-20-21-66-22-23-67-24-25-68-48-55-29-35(30-56-48)39-13-12-38-44(61)50(4,5)59(45(38)58-39)31-34-8-7-17-52-41(34)27-51/h6-14,17,26,28-30,40H,15-16,18-25,31-32H2,1-5H3,(H,53,62)(H,57,60)(H,63,64)/t40-/m0/s1
• InChIKey: PSMYZGRIJDMEEQ-FAIXQHPJSA-N
• XLogP: 5.61
• TPSA: 259.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.06
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[3-[[5-[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]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]oxy]phenoxy]acetyl]amino]-5,5-dimethylhexanoic acid?

The IUPAC name of (2S)-2-[[2-[3-[[5-[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]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]oxy]phenoxy]acetyl]amino]-5,5-dimethylhexanoic acid (CID 170636933) is (2S)-2-[[2-[3-[[5-[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]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]oxy]phenoxy]acetyl]amino]-5,5-dimethylhexanoic acid.

What is the SMILES notation for (2S)-2-[[2-[3-[[5-[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]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]oxy]phenoxy]acetyl]amino]-5,5-dimethylhexanoic acid?

The canonical SMILES for (2S)-2-[[2-[3-[[5-[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]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]oxy]phenoxy]acetyl]amino]-5,5-dimethylhexanoic acid is CC(C)(C)CC[C@H](NC(=O)COc1cccc(Oc2ccc(C(=O)NCCOCCOCCOCCOc3ncc(-c4ccc5c(n4)N(Cc4cccnc4C#N)C(C)(C)C5=O)cn3)cn2)c1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[3-[[5-[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]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]oxy]phenoxy]acetyl]amino]-5,5-dimethylhexanoic acid?

The InChIKey is PSMYZGRIJDMEEQ-FAIXQHPJSA-N. The full InChI is InChI=1S/C50H57N9O11/c1-49(2,3)16-15-40(47(63)64)57-42(60)32-69-36-9-6-10-37(26-36)70-43-14-11-33(28-54-43)46(62)53-18-19-65-20-21-66-22-23-67-24-25-68-48-55-29-35(30-56-48)39-13-12-38-44(61)50(4,5)59(45(38)58-39)31-34-8-7-17-52-41(34)27-51/h6-14,17,26,28-30,40H,15-16,18-25,31-32H2,1-5H3,(H,53,62)(H,57,60)(H,63,64)/t40-/m0/s1.

What are the key properties of (2S)-2-[[2-[3-[[5-[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]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]oxy]phenoxy]acetyl]amino]-5,5-dimethylhexanoic acid?

(2S)-2-[[2-[3-[[5-[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]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]oxy]phenoxy]acetyl]amino]-5,5-dimethylhexanoic acid has a molecular weight of 960.06 g/mol, XLogP of 5.61, 26 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[3-[[5-[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]oxyethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]oxy]phenoxy]acetyl]amino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 170636933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).