[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[2-[[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-5,6-dimethyloxan-4-yl] acetate;carbon dioxide

C42H50N8O11 — CID 158109026

About [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[2-[[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-5,6-dimethyloxan-4-yl] acetate;carbon dioxide

[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[2-[[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-5,6-dimethyloxan-4-yl] acetate;carbon dioxide (PubChem CID 158109026) has the molecular formula C42H50N8O11 and a molecular weight of 842.91 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[2-[[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-5,6-dimethyloxan-4-yl] acetate;carbon dioxide.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[2-[[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-5,6-dimethyloxan-4-yl] acetate;carbon dioxide
• PubChem CID: 158109026
• Molecular Formula: C42H50N8O11
• Molecular Weight: 842.91 g/mol
• Exact Mass: 842.36
• IUPAC Name: [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[2-[[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-5,6-dimethyloxan-4-yl] acetate;carbon dioxide
• SMILES: CC(=O)O[C@H]1[C@H](Oc2ccccc2COC(=O)N(C)CCN(C)C(=O)n2ccc3c(-c4cnn([C@H](CC#N)C5CCCC5)c4)ncnc32)O[C@H](C)[C@@H](C)[C@@H]1OC(C)=O.O=C=O
• InChI: InChI=1S/C41H50N8O9.CO2/c1-25-26(2)55-39(37(57-28(4)51)36(25)56-27(3)50)58-34-14-10-9-13-30(34)23-54-41(53)47(6)20-19-46(5)40(52)48-18-16-32-35(43-24-44-38(32)48)31-21-45-49(22-31)33(15-17-42)29-11-7-8-12-29;2-1-3/h9-10,13-14,16,18,21-22,24-26,29,33,36-37,39H,7-8,11-12,15,19-20,23H2,1-6H3;/t25-,26-,33-,36+,37-,39+;/m1./s1
• InChIKey: FQEOVEDCRPORIR-YZKYUIMYSA-N
• XLogP: 5.15
• TPSA: 227.37 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.91
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[2-[[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-5,6-dimethyloxan-4-yl] acetate;carbon dioxide?

The IUPAC name of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[2-[[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-5,6-dimethyloxan-4-yl] acetate;carbon dioxide (CID 158109026) is [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[2-[[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-5,6-dimethyloxan-4-yl] acetate;carbon dioxide.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[2-[[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-5,6-dimethyloxan-4-yl] acetate;carbon dioxide?

The canonical SMILES for [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[2-[[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-5,6-dimethyloxan-4-yl] acetate;carbon dioxide is CC(=O)O[C@H]1[C@H](Oc2ccccc2COC(=O)N(C)CCN(C)C(=O)n2ccc3c(-c4cnn([C@H](CC#N)C5CCCC5)c4)ncnc32)O[C@H](C)[C@@H](C)[C@@H]1OC(C)=O.O=C=O.

What is the InChIKey of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[2-[[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-5,6-dimethyloxan-4-yl] acetate;carbon dioxide?

The InChIKey is FQEOVEDCRPORIR-YZKYUIMYSA-N. The full InChI is InChI=1S/C41H50N8O9.CO2/c1-25-26(2)55-39(37(57-28(4)51)36(25)56-27(3)50)58-34-14-10-9-13-30(34)23-54-41(53)47(6)20-19-46(5)40(52)48-18-16-32-35(43-24-44-38(32)48)31-21-45-49(22-31)33(15-17-42)29-11-7-8-12-29;2-1-3/h9-10,13-14,16,18,21-22,24-26,29,33,36-37,39H,7-8,11-12,15,19-20,23H2,1-6H3;/t25-,26-,33-,36+,37-,39+;/m1./s1.

What are the key properties of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[2-[[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-5,6-dimethyloxan-4-yl] acetate;carbon dioxide?

[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[2-[[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-5,6-dimethyloxan-4-yl] acetate;carbon dioxide has a molecular weight of 842.91 g/mol, XLogP of 5.15, 13 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[2-[[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-5,6-dimethyloxan-4-yl] acetate;carbon dioxide is sourced from PubChem (CID 158109026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).