(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[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-carboxylic acid

C41H50N8O14 — CID 129152390

IUPAC(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[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-carboxylic acid
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Oc2ccc(COC(=O)N(C)CCN(C)C(=O)n3ccc4c(N(C)[C@H]5CN(C(=O)CC#N)CC[C@H]5C)ncnc43)cc2)O[C@H](C(=O)O)[C@H]1OC(C)=O
InChIInChI=1S/C41H50N8O14/c1-23-13-16-48(31(53)12-15-42)20-30(23)47(7)36-29-14-17-49(37(29)44-22-43-36)40(56)45(5)18-19-46(6)41(57)58-21-27-8-10-28(11-9-27)62-39-35(61-26(4)52)33(60-25(3)51)32(59-24(2)50)34(63-39)38(54)55/h8-11,14,17,22-23,30,32-35,39H,12-13,16,18-21H2,1-7H3,(H,54,55)/t23-,30+,32+,33+,34+,35-,39-/m1/s1
InChIKeyGZQSWRRWDQWAPI-HLTFSWMWSA-N
MW878.89 g/mol
LogP2.17
Rot. Bonds14

About (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[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-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[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-carboxylic acid (PubChem CID 129152390) has the molecular formula C41H50N8O14 and a molecular weight of 878.89 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[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-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[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-carboxylic acid
PubChem CID129152390
Molecular FormulaC41H50N8O14
Molecular Weight878.89 g/mol
Exact Mass878.34
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[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-carboxylic acid
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Oc2ccc(COC(=O)N(C)CCN(C)C(=O)n3ccc4c(N(C)[C@H]5CN(C(=O)CC#N)CC[C@H]5C)ncnc43)cc2)O[C@H](C(=O)O)[C@H]1OC(C)=O
InChIInChI=1S/C41H50N8O14/c1-23-13-16-48(31(53)12-15-42)20-30(23)47(7)36-29-14-17-49(37(29)44-22-43-36)40(56)45(5)18-19-46(6)41(57)58-21-27-8-10-28(11-9-27)62-39-35(61-26(4)52)33(60-25(3)51)32(59-24(2)50)34(63-39)38(54)55/h8-11,14,17,22-23,30,32-35,39H,12-13,16,18-21H2,1-7H3,(H,54,55)/t23-,30+,32+,33+,34+,35-,39-/m1/s1
InChIKeyGZQSWRRWDQWAPI-HLTFSWMWSA-N
XLogP2.17
TPSA262.56 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.89
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[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-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[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-carboxylic acid (CID 129152390) is (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[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-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[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-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[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-carboxylic acid is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Oc2ccc(COC(=O)N(C)CCN(C)C(=O)n3ccc4c(N(C)[C@H]5CN(C(=O)CC#N)CC[C@H]5C)ncnc43)cc2)O[C@H](C(=O)O)[C@H]1OC(C)=O.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[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-carboxylic acid?
The InChIKey is GZQSWRRWDQWAPI-HLTFSWMWSA-N. The full InChI is InChI=1S/C41H50N8O14/c1-23-13-16-48(31(53)12-15-42)20-30(23)47(7)36-29-14-17-49(37(29)44-22-43-36)40(56)45(5)18-19-46(6)41(57)58-21-27-8-10-28(11-9-27)62-39-35(61-26(4)52)33(60-25(3)51)32(59-24(2)50)34(63-39)38(54)55/h8-11,14,17,22-23,30,32-35,39H,12-13,16,18-21H2,1-7H3,(H,54,55)/t23-,30+,32+,33+,34+,35-,39-/m1/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[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-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[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-carboxylic acid has a molecular weight of 878.89 g/mol, XLogP of 2.17, 14 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[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-carboxylic acid is sourced from PubChem (CID 129152390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).