methyl (2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate

C39H48N8O12 — CID 145318595

About methyl (2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate

methyl (2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate (PubChem CID 145318595) has the molecular formula C39H48N8O12 and a molecular weight of 820.86 g/mol. Its IUPAC name is methyl (2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
• PubChem CID: 145318595
• Molecular Formula: C39H48N8O12
• Molecular Weight: 820.86 g/mol
• Exact Mass: 820.34
• IUPAC Name: methyl (2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Oc2ccc(COC(=O)N(C)CCN(C)C(=O)n3ccc4c(N(C)[C@@H]5CCCN(C(=O)CC#N)C5)ncnc43)cc2)O1
• InChI: InChI=1S/C39H48N8O12/c1-24(48)56-30-20-31(36(51)54-6)59-37(33(30)57-25(2)49)58-28-11-9-26(10-12-28)22-55-39(53)44(4)19-18-43(3)38(52)47-17-14-29-34(41-23-42-35(29)47)45(5)27-8-7-16-46(21-27)32(50)13-15-40/h9-12,14,17,23,27,30-31,33,37H,7-8,13,16,18-22H2,1-6H3/t27-,30+,31+,33-,37-/m1/s1
• InChIKey: QLDSQCHFXRSHHB-FPZIDBCHSA-N
• XLogP: 2.47
• TPSA: 225.26 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.86
LogP ≤ 5	2.47
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 methyl (2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?

The IUPAC name of methyl (2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate (CID 145318595) is methyl (2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate is COC(=O)[C@@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Oc2ccc(COC(=O)N(C)CCN(C)C(=O)n3ccc4c(N(C)[C@@H]5CCCN(C(=O)CC#N)C5)ncnc43)cc2)O1.

What is the InChIKey of methyl (2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?

The InChIKey is QLDSQCHFXRSHHB-FPZIDBCHSA-N. The full InChI is InChI=1S/C39H48N8O12/c1-24(48)56-30-20-31(36(51)54-6)59-37(33(30)57-25(2)49)58-28-11-9-26(10-12-28)22-55-39(53)44(4)19-18-43(3)38(52)47-17-14-29-34(41-23-42-35(29)47)45(5)27-8-7-16-46(21-27)32(50)13-15-40/h9-12,14,17,23,27,30-31,33,37H,7-8,13,16,18-22H2,1-6H3/t27-,30+,31+,33-,37-/m1/s1.

What are the key properties of methyl (2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?

methyl (2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate has a molecular weight of 820.86 g/mol, XLogP of 2.47, 13 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 145318595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).