(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]ethylamino]-2-oxoethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid

C52H62N10O11 — CID 170636729

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]ethylamino]-2-oxoethoxy]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]ethylamino]-2-oxoethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid (PubChem CID 170636729) has the molecular formula C52H62N10O11 and a molecular weight of 1003.13 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]ethylamino]-2-oxoethoxy]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]ethylamino]-2-oxoethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid
• PubChem CID: 170636729
• Molecular Formula: C52H62N10O11
• Molecular Weight: 1003.13 g/mol
• Exact Mass: 1002.46
• 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]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)NCCOCCOCCOCCOCCNc3ncc(-c4ccc5c(n4)N(Cc4cccnc4C#N)C(C)(C)C5=O)cn3)c2)nc1)C(=O)O
• InChI: InChI=1S/C52H62N10O11/c1-51(2,3)16-15-42(49(66)67)61-48(65)35-11-14-45(57-30-35)73-39-10-6-9-38(28-39)72-34-44(63)55-18-20-68-22-24-70-26-27-71-25-23-69-21-19-56-50-58-31-37(32-59-50)41-13-12-40-46(64)52(4,5)62(47(40)60-41)33-36-8-7-17-54-43(36)29-53/h6-14,17,28,30-32,42H,15-16,18-27,33-34H2,1-5H3,(H,55,63)(H,61,65)(H,66,67)(H,56,58,59)/t42-/m0/s1
• InChIKey: URUGSLVZZVJWOZ-WBCKFURZSA-N
• XLogP: 5.66
• TPSA: 271.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.13
LogP ≤ 5	5.66
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]ethylamino]-2-oxoethoxy]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]ethylamino]-2-oxoethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid (CID 170636729) 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]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-[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]ethylamino]-2-oxoethoxy]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]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)NCCOCCOCCOCCOCCNc3ncc(-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]ethylamino]-2-oxoethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?

The InChIKey is URUGSLVZZVJWOZ-WBCKFURZSA-N. The full InChI is InChI=1S/C52H62N10O11/c1-51(2,3)16-15-42(49(66)67)61-48(65)35-11-14-45(57-30-35)73-39-10-6-9-38(28-39)72-34-44(63)55-18-20-68-22-24-70-26-27-71-25-23-69-21-19-56-50-58-31-37(32-59-50)41-13-12-40-46(64)52(4,5)62(47(40)60-41)33-36-8-7-17-54-43(36)29-53/h6-14,17,28,30-32,42H,15-16,18-27,33-34H2,1-5H3,(H,55,63)(H,61,65)(H,66,67)(H,56,58,59)/t42-/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]ethylamino]-2-oxoethoxy]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]ethylamino]-2-oxoethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid has a molecular weight of 1003.13 g/mol, XLogP of 5.66, 29 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]ethylamino]-2-oxoethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 170636729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).