1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea

C50H84FN5O15S — CID 10056932

IUPAC1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea
SMILESCC[C@H]1OC(=O)[C@@H](C)[C@@H](OC2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=O)NS(=O)(=O)c2ccc(F)cc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C50H84FN5O15S/c1-14-38-50(10,63)42(58)33(6)56(24-16-23-55(22-15-21-52)47(61)53-72(64,65)36-19-17-35(51)18-20-36)28-29(2)26-48(8,62)44(71-46-40(57)37(54(11)12)25-30(3)67-46)31(4)41(32(5)45(60)69-38)70-39-27-49(9,66-13)43(59)34(7)68-39/h17-20,29-34,37-44,46,57-59,62-63H,14-16,22-28H2,1-13H3,(H,53,61)/t29-,30+,31-,32+,33-,34-,37+,38-,39?,40+,41+,42-,43-,44-,46-,48-,49+,50-/m1/s1
InChIKeyWUKJJCCJDIMGJZ-XOUWMJRYSA-N
MW1046.31 g/mol
LogP3.11
Rot. Bonds15

About 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea

1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea (PubChem CID 10056932) has the molecular formula C50H84FN5O15S and a molecular weight of 1046.31 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea
PubChem CID10056932
Molecular FormulaC50H84FN5O15S
Molecular Weight1046.31 g/mol
Exact Mass1045.57
IUPAC Name1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea
SMILESCC[C@H]1OC(=O)[C@@H](C)[C@@H](OC2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=O)NS(=O)(=O)c2ccc(F)cc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C50H84FN5O15S/c1-14-38-50(10,63)42(58)33(6)56(24-16-23-55(22-15-21-52)47(61)53-72(64,65)36-19-17-35(51)18-20-36)28-29(2)26-48(8,62)44(71-46-40(57)37(54(11)12)25-30(3)67-46)31(4)41(32(5)45(60)69-38)70-39-27-49(9,66-13)43(59)34(7)68-39/h17-20,29-34,37-44,46,57-59,62-63H,14-16,22-28H2,1-13H3,(H,53,61)/t29-,30+,31-,32+,33-,34-,37+,38-,39?,40+,41+,42-,43-,44-,46-,48-,49+,50-/m1/s1
InChIKeyWUKJJCCJDIMGJZ-XOUWMJRYSA-N
XLogP3.11
TPSA270.35 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.31
LogP ≤ 53.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea?
The IUPAC name of 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea (CID 10056932) is 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea.
What is the SMILES notation for 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea?
The canonical SMILES for 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea is CC[C@H]1OC(=O)[C@@H](C)[C@@H](OC2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=O)NS(=O)(=O)c2ccc(F)cc2)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea?
The InChIKey is WUKJJCCJDIMGJZ-XOUWMJRYSA-N. The full InChI is InChI=1S/C50H84FN5O15S/c1-14-38-50(10,63)42(58)33(6)56(24-16-23-55(22-15-21-52)47(61)53-72(64,65)36-19-17-35(51)18-20-36)28-29(2)26-48(8,62)44(71-46-40(57)37(54(11)12)25-30(3)67-46)31(4)41(32(5)45(60)69-38)70-39-27-49(9,66-13)43(59)34(7)68-39/h17-20,29-34,37-44,46,57-59,62-63H,14-16,22-28H2,1-13H3,(H,53,61)/t29-,30+,31-,32+,33-,34-,37+,38-,39?,40+,41+,42-,43-,44-,46-,48-,49+,50-/m1/s1.
What are the key properties of 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea?
1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea has a molecular weight of 1046.31 g/mol, XLogP of 3.11, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14S)-11-[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea is sourced from PubChem (CID 10056932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).