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

C42H70FN5O12S — CID 11274521

IUPAC1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-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](O)[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/C42H70FN5O12S/c1-11-33-42(8,55)36(51)29(6)48(21-13-20-47(19-12-18-44)40(53)45-61(56,57)31-16-14-30(43)15-17-31)24-25(2)23-41(7,54)37(27(4)34(49)28(5)38(52)59-33)60-39-35(50)32(46(9)10)22-26(3)58-39/h14-17,25-29,32-37,39,49-51,54-55H,11-13,19-24H2,1-10H3,(H,45,53)/t25-,26-,27+,28-,29-,32+,33-,34+,35-,36-,37-,39+,41-,42-/m1/s1
InChIKeyJDLPTKYIBUBVCZ-RHVSKZNCSA-N
MW888.11 g/mol
LogP2.19
Rot. Bonds12

About 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-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,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea (PubChem CID 11274521) has the molecular formula C42H70FN5O12S and a molecular weight of 888.11 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-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,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea
PubChem CID11274521
Molecular FormulaC42H70FN5O12S
Molecular Weight888.11 g/mol
Exact Mass887.47
IUPAC Name1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-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](O)[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/C42H70FN5O12S/c1-11-33-42(8,55)36(51)29(6)48(21-13-20-47(19-12-18-44)40(53)45-61(56,57)31-16-14-30(43)15-17-31)24-25(2)23-41(7,54)37(27(4)34(49)28(5)38(52)59-33)60-39-35(50)32(46(9)10)22-26(3)58-39/h14-17,25-29,32-37,39,49-51,54-55H,11-13,19-24H2,1-10H3,(H,45,53)/t25-,26-,27+,28-,29-,32+,33-,34+,35-,36-,37-,39+,41-,42-/m1/s1
InChIKeyJDLPTKYIBUBVCZ-RHVSKZNCSA-N
XLogP2.19
TPSA242.66 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.11
LogP ≤ 52.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea 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 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-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,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea (CID 11274521) is 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-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,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-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,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-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](O)[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,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(4-fluorophenyl)sulfonylurea?
The InChIKey is JDLPTKYIBUBVCZ-RHVSKZNCSA-N. The full InChI is InChI=1S/C42H70FN5O12S/c1-11-33-42(8,55)36(51)29(6)48(21-13-20-47(19-12-18-44)40(53)45-61(56,57)31-16-14-30(43)15-17-31)24-25(2)23-41(7,54)37(27(4)34(49)28(5)38(52)59-33)60-39-35(50)32(46(9)10)22-26(3)58-39/h14-17,25-29,32-37,39,49-51,54-55H,11-13,19-24H2,1-10H3,(H,45,53)/t25-,26-,27+,28-,29-,32+,33-,34+,35-,36-,37-,39+,41-,42-/m1/s1.
What are the key properties of 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-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,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-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 888.11 g/mol, XLogP of 2.19, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-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 11274521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).