(2S)-2-[[6-[3-[1-[9-[4-[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]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid

C60H70N16O6 — CID 175985597

IUPAC(2S)-2-[[6-[3-[1-[9-[4-[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]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid
SMILESC[C@@H]1CN(c2ncc(-c3ccc4c(n3)N(Cc3cccnc3C#N)C(C)(C)C4=O)cn2)CCN1C(=O)Cc1cn(CCCCCCCCCn2cc(-c3cccc(Oc4ccc(C(=O)N[C@@H](CCC(C)(C)C)C(=O)O)cn4)c3)nn2)nn1
InChIInChI=1S/C60H70N16O6/c1-40-36-72(58-64-34-44(35-65-58)48-21-20-47-54(78)60(5,6)76(55(47)66-48)37-43-17-15-25-62-50(43)32-61)28-29-75(40)53(77)31-45-38-73(70-68-45)26-12-10-8-7-9-11-13-27-74-39-51(69-71-74)41-16-14-18-46(30-41)82-52-22-19-42(33-63-52)56(79)67-49(57(80)81)23-24-59(2,3)4/h14-22,25,30,33-35,38-40,49H,7-13,23-24,26-29,31,36-37H2,1-6H3,(H,67,79)(H,80,81)/t40-,49+/m1/s1
InChIKeyMHHJGNGKQGUFHV-NLKDKJTFSA-N
MW1111.33 g/mol
LogP8.54
Rot. Bonds24

About (2S)-2-[[6-[3-[1-[9-[4-[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]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid

(2S)-2-[[6-[3-[1-[9-[4-[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]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid (PubChem CID 175985597) has the molecular formula C60H70N16O6 and a molecular weight of 1111.33 g/mol. Its IUPAC name is (2S)-2-[[6-[3-[1-[9-[4-[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]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-[3-[1-[9-[4-[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]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid
PubChem CID175985597
Molecular FormulaC60H70N16O6
Molecular Weight1111.33 g/mol
Exact Mass1110.57
IUPAC Name(2S)-2-[[6-[3-[1-[9-[4-[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]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid
SMILESC[C@@H]1CN(c2ncc(-c3ccc4c(n3)N(Cc3cccnc3C#N)C(C)(C)C4=O)cn2)CCN1C(=O)Cc1cn(CCCCCCCCCn2cc(-c3cccc(Oc4ccc(C(=O)N[C@@H](CCC(C)(C)C)C(=O)O)cn4)c3)nn2)nn1
InChIInChI=1S/C60H70N16O6/c1-40-36-72(58-64-34-44(35-65-58)48-21-20-47-54(78)60(5,6)76(55(47)66-48)37-43-17-15-25-62-50(43)32-61)28-29-75(40)53(77)31-45-38-73(70-68-45)26-12-10-8-7-9-11-13-27-74-39-51(69-71-74)41-16-14-18-46(30-41)82-52-22-19-42(33-63-52)56(79)67-49(57(80)81)23-24-59(2,3)4/h14-22,25,30,33-35,38-40,49H,7-13,23-24,26-29,31,36-37H2,1-6H3,(H,67,79)(H,80,81)/t40-,49+/m1/s1
InChIKeyMHHJGNGKQGUFHV-NLKDKJTFSA-N
XLogP8.54
TPSA269.15 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.33
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (2S)-2-[[6-[3-[1-[9-[4-[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]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[3-[1-[9-[4-[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]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?
The IUPAC name of (2S)-2-[[6-[3-[1-[9-[4-[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]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid (CID 175985597) is (2S)-2-[[6-[3-[1-[9-[4-[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]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid.
What is the SMILES notation for (2S)-2-[[6-[3-[1-[9-[4-[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]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?
The canonical SMILES for (2S)-2-[[6-[3-[1-[9-[4-[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]triazol-1-yl]nonyl]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)Cc1cn(CCCCCCCCCn2cc(-c3cccc(Oc4ccc(C(=O)N[C@@H](CCC(C)(C)C)C(=O)O)cn4)c3)nn2)nn1.
What is the InChIKey of (2S)-2-[[6-[3-[1-[9-[4-[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]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?
The InChIKey is MHHJGNGKQGUFHV-NLKDKJTFSA-N. The full InChI is InChI=1S/C60H70N16O6/c1-40-36-72(58-64-34-44(35-65-58)48-21-20-47-54(78)60(5,6)76(55(47)66-48)37-43-17-15-25-62-50(43)32-61)28-29-75(40)53(77)31-45-38-73(70-68-45)26-12-10-8-7-9-11-13-27-74-39-51(69-71-74)41-16-14-18-46(30-41)82-52-22-19-42(33-63-52)56(79)67-49(57(80)81)23-24-59(2,3)4/h14-22,25,30,33-35,38-40,49H,7-13,23-24,26-29,31,36-37H2,1-6H3,(H,67,79)(H,80,81)/t40-,49+/m1/s1.
What are the key properties of (2S)-2-[[6-[3-[1-[9-[4-[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]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?
(2S)-2-[[6-[3-[1-[9-[4-[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]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid has a molecular weight of 1111.33 g/mol, XLogP of 8.54, 24 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[3-[1-[9-[4-[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]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 175985597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).