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

C42H52N8O14 — CID 135324503

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccccc2COC(=O)N(C)CCN(C)C(=O)n2ccc3c(N(C)[C@H]4CN(C(=O)CC#N)CC[C@H]4C)ncnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C42H52N8O14/c1-24-14-17-49(32(54)13-16-43)21-30(24)48(7)37-29-15-18-50(38(29)45-23-44-37)41(56)46(5)19-20-47(6)42(57)59-22-28-11-9-10-12-31(28)63-40-36(62-27(4)53)34(61-26(3)52)33(60-25(2)51)35(64-40)39(55)58-8/h9-12,15,18,23-24,30,33-36,40H,13-14,17,19-22H2,1-8H3/t24-,30+,33+,34+,35+,36-,40-/m1/s1
InChIKeyGYIVNYAKSRAUCE-DOILLKRPSA-N
MW892.92 g/mol
LogP2.26
Rot. Bonds14

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

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate (PubChem CID 135324503) has the molecular formula C42H52N8O14 and a molecular weight of 892.92 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
PubChem CID135324503
Molecular FormulaC42H52N8O14
Molecular Weight892.92 g/mol
Exact Mass892.36
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccccc2COC(=O)N(C)CCN(C)C(=O)n2ccc3c(N(C)[C@H]4CN(C(=O)CC#N)CC[C@H]4C)ncnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C42H52N8O14/c1-24-14-17-49(32(54)13-16-43)21-30(24)48(7)37-29-15-18-50(38(29)45-23-44-37)41(56)46(5)19-20-47(6)42(57)59-22-28-11-9-10-12-31(28)63-40-36(62-27(4)53)34(61-26(3)52)33(60-25(2)51)35(64-40)39(55)58-8/h9-12,15,18,23-24,30,33-36,40H,13-14,17,19-22H2,1-8H3/t24-,30+,33+,34+,35+,36-,40-/m1/s1
InChIKeyGYIVNYAKSRAUCE-DOILLKRPSA-N
XLogP2.26
TPSA251.56 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.92
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate (CID 135324503) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-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,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccccc2COC(=O)N(C)CCN(C)C(=O)n2ccc3c(N(C)[C@H]4CN(C(=O)CC#N)CC[C@H]4C)ncnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?
The InChIKey is GYIVNYAKSRAUCE-DOILLKRPSA-N. The full InChI is InChI=1S/C42H52N8O14/c1-24-14-17-49(32(54)13-16-43)21-30(24)48(7)37-29-15-18-50(38(29)45-23-44-37)41(56)46(5)19-20-47(6)42(57)59-22-28-11-9-10-12-31(28)63-40-36(62-27(4)53)34(61-26(3)52)33(60-25(2)51)35(64-40)39(55)58-8/h9-12,15,18,23-24,30,33-36,40H,13-14,17,19-22H2,1-8H3/t24-,30+,33+,34+,35+,36-,40-/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate has a molecular weight of 892.92 g/mol, XLogP of 2.26, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 135324503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).