(2S)-2-[[6-[3-[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]ethylamino]-2-oxoethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid

C46H49N9O9 — CID 175985748

About (2S)-2-[[6-[3-[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]ethylamino]-2-oxoethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid

(2S)-2-[[6-[3-[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]ethylamino]-2-oxoethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid (PubChem CID 175985748) has the molecular formula C46H49N9O9 and a molecular weight of 871.95 g/mol. Its IUPAC name is (2S)-2-[[6-[3-[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]ethylamino]-2-oxoethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[6-[3-[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]ethylamino]-2-oxoethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid
• PubChem CID: 175985748
• Molecular Formula: C46H49N9O9
• Molecular Weight: 871.95 g/mol
• Exact Mass: 871.37
• IUPAC Name: (2S)-2-[[6-[3-[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]ethylamino]-2-oxoethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid
• SMILES: CC(C)(C)CC[C@H](NC(=O)c1ccc(Oc2cccc(OCC(=O)NCCOCCOc3ncc(-c4ccc5c(n4)N(Cc4cccnc4C#N)C(C)(C)C5=O)cn3)c2)nc1)C(=O)O
• InChI: InChI=1S/C46H49N9O9/c1-45(2,3)16-15-36(43(59)60)54-42(58)29-11-14-39(50-24-29)64-33-10-6-9-32(22-33)63-28-38(56)49-18-19-61-20-21-62-44-51-25-31(26-52-44)35-13-12-34-40(57)46(4,5)55(41(34)53-35)27-30-8-7-17-48-37(30)23-47/h6-14,17,22,24-26,36H,15-16,18-21,27-28H2,1-5H3,(H,49,56)(H,54,58)(H,59,60)/t36-/m0/s1
• InChIKey: NPBKVVIYWHVLKB-BHVANESWSA-N
• XLogP: 5.57
• TPSA: 240.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.95
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of (2S)-2-[[6-[3-[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]ethylamino]-2-oxoethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid (CID 175985748) is (2S)-2-[[6-[3-[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]ethylamino]-2-oxoethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid.

What is the SMILES notation for (2S)-2-[[6-[3-[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]ethylamino]-2-oxoethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?

The canonical SMILES for (2S)-2-[[6-[3-[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]ethylamino]-2-oxoethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid is CC(C)(C)CC[C@H](NC(=O)c1ccc(Oc2cccc(OCC(=O)NCCOCCOc3ncc(-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-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]oxyethoxy]ethylamino]-2-oxoethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?

The InChIKey is NPBKVVIYWHVLKB-BHVANESWSA-N. The full InChI is InChI=1S/C46H49N9O9/c1-45(2,3)16-15-36(43(59)60)54-42(58)29-11-14-39(50-24-29)64-33-10-6-9-32(22-33)63-28-38(56)49-18-19-61-20-21-62-44-51-25-31(26-52-44)35-13-12-34-40(57)46(4,5)55(41(34)53-35)27-30-8-7-17-48-37(30)23-47/h6-14,17,22,24-26,36H,15-16,18-21,27-28H2,1-5H3,(H,49,56)(H,54,58)(H,59,60)/t36-/m0/s1.

What are the key properties of (2S)-2-[[6-[3-[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]ethylamino]-2-oxoethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?

(2S)-2-[[6-[3-[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]ethylamino]-2-oxoethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid has a molecular weight of 871.95 g/mol, XLogP of 5.57, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-[3-[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]ethylamino]-2-oxoethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 175985748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).