tert-butyl 7-pyridin-4-yl-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylcarbamoyl]indolizine-3-carboxylate

C61H87N3O37 — CID 177408969

IUPACtert-butyl 7-pyridin-4-yl-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylcarbamoyl]indolizine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(C(=O)NC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)C(O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)c2cc(-c3ccncc3)ccn12
InChIInChI=1S/C61H87N3O37/c1-61(2,3)101-53(86)23-11-21(22-10-20(6-9-64(22)23)19-4-7-62-8-5-19)52(85)63-12-24-45-31(71)38(78)54(87-24)95-46-25(13-65)89-56(40(80)33(46)73)97-48-27(15-67)91-58(42(82)35(48)75)99-50-29(17-69)93-60(44(84)37(50)77)100-51-30(18-70)92-59(43(83)36(51)76)98-49-28(16-68)90-57(41(81)34(49)74)96-47-26(14-66)88-55(94-45)39(79)32(47)72/h4-11,24-51,54-60,65-84H,12-18H2,1-3H3,(H,63,85)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39?,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,54-,55-,56-,57-,58-,59-,60-/m1/s1
InChIKeyHLXAOLTZPUVBSE-UCGXEGSYSA-N
MW1454.35 g/mol
LogP-11.52
Rot. Bonds11

About tert-butyl 7-pyridin-4-yl-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylcarbamoyl]indolizine-3-carboxylate

tert-butyl 7-pyridin-4-yl-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylcarbamoyl]indolizine-3-carboxylate (PubChem CID 177408969) has the molecular formula C61H87N3O37 and a molecular weight of 1454.35 g/mol. Its IUPAC name is tert-butyl 7-pyridin-4-yl-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylcarbamoyl]indolizine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-pyridin-4-yl-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylcarbamoyl]indolizine-3-carboxylate
PubChem CID177408969
Molecular FormulaC61H87N3O37
Molecular Weight1454.35 g/mol
Exact Mass1453.50
IUPAC Nametert-butyl 7-pyridin-4-yl-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylcarbamoyl]indolizine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(C(=O)NC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)C(O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)c2cc(-c3ccncc3)ccn12
InChIInChI=1S/C61H87N3O37/c1-61(2,3)101-53(86)23-11-21(22-10-20(6-9-64(22)23)19-4-7-62-8-5-19)52(85)63-12-24-45-31(71)38(78)54(87-24)95-46-25(13-65)89-56(40(80)33(46)73)97-48-27(15-67)91-58(42(82)35(48)75)99-50-29(17-69)93-60(44(84)37(50)77)100-51-30(18-70)92-59(43(83)36(51)76)98-49-28(16-68)90-57(41(81)34(49)74)96-47-26(14-66)88-55(94-45)39(79)32(47)72/h4-11,24-51,54-60,65-84H,12-18H2,1-3H3,(H,63,85)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39?,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,54-,55-,56-,57-,58-,59-,60-/m1/s1
InChIKeyHLXAOLTZPUVBSE-UCGXEGSYSA-N
XLogP-11.52
TPSA606.52 Ų
H-Bond Donors21
H-Bond Acceptors39
Rotatable Bonds11
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001454.35
LogP ≤ 5-11.52
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1039

Analyze tert-butyl 7-pyridin-4-yl-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylcarbamoyl]indolizine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-pyridin-4-yl-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylcarbamoyl]indolizine-3-carboxylate?
The IUPAC name of tert-butyl 7-pyridin-4-yl-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylcarbamoyl]indolizine-3-carboxylate (CID 177408969) is tert-butyl 7-pyridin-4-yl-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylcarbamoyl]indolizine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-pyridin-4-yl-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylcarbamoyl]indolizine-3-carboxylate?
The canonical SMILES for tert-butyl 7-pyridin-4-yl-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylcarbamoyl]indolizine-3-carboxylate is CC(C)(C)OC(=O)c1cc(C(=O)NC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)C(O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)c2cc(-c3ccncc3)ccn12.
What is the InChIKey of tert-butyl 7-pyridin-4-yl-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylcarbamoyl]indolizine-3-carboxylate?
The InChIKey is HLXAOLTZPUVBSE-UCGXEGSYSA-N. The full InChI is InChI=1S/C61H87N3O37/c1-61(2,3)101-53(86)23-11-21(22-10-20(6-9-64(22)23)19-4-7-62-8-5-19)52(85)63-12-24-45-31(71)38(78)54(87-24)95-46-25(13-65)89-56(40(80)33(46)73)97-48-27(15-67)91-58(42(82)35(48)75)99-50-29(17-69)93-60(44(84)37(50)77)100-51-30(18-70)92-59(43(83)36(51)76)98-49-28(16-68)90-57(41(81)34(49)74)96-47-26(14-66)88-55(94-45)39(79)32(47)72/h4-11,24-51,54-60,65-84H,12-18H2,1-3H3,(H,63,85)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39?,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,54-,55-,56-,57-,58-,59-,60-/m1/s1.
What are the key properties of tert-butyl 7-pyridin-4-yl-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylcarbamoyl]indolizine-3-carboxylate?
tert-butyl 7-pyridin-4-yl-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylcarbamoyl]indolizine-3-carboxylate has a molecular weight of 1454.35 g/mol, XLogP of -11.52, 11 rotatable bonds, 21 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-pyridin-4-yl-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylcarbamoyl]indolizine-3-carboxylate is sourced from PubChem (CID 177408969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).