tert-butyl (8R,12S)-21-cyclohexyl-17-(dimethylsulfamoylcarbamoyl)-5-methoxy-11,14-diazahexacyclo[12.7.0.02,7.08,12.010,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-11-carboxylate

C34H42N4O6S — CID 163689774

IUPACtert-butyl (8R,12S)-21-cyclohexyl-17-(dimethylsulfamoylcarbamoyl)-5-methoxy-11,14-diazahexacyclo[12.7.0.02,7.08,12.010,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-11-carboxylate
SMILESCOc1ccc2c(c1)[C@H]1CC3N(C(=O)OC(C)(C)C)[C@@]31Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C34H42N4O6S/c1-33(2,3)44-32(40)38-28-18-26-25-17-22(43-6)13-15-23(25)30-29(20-10-8-7-9-11-20)24-14-12-21(31(39)35-45(41,42)36(4)5)16-27(24)37(30)19-34(26,28)38/h12-17,20,26,28H,7-11,18-19H2,1-6H3,(H,35,39)/t26-,28?,34-,38?/m1/s1
InChIKeyJRZFAZWXZKHAQW-ZLECMREBSA-N
MW634.80 g/mol
LogP5.76
Rot. Bonds5

About tert-butyl (8R,12S)-21-cyclohexyl-17-(dimethylsulfamoylcarbamoyl)-5-methoxy-11,14-diazahexacyclo[12.7.0.02,7.08,12.010,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-11-carboxylate

tert-butyl (8R,12S)-21-cyclohexyl-17-(dimethylsulfamoylcarbamoyl)-5-methoxy-11,14-diazahexacyclo[12.7.0.02,7.08,12.010,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-11-carboxylate (PubChem CID 163689774) has the molecular formula C34H42N4O6S and a molecular weight of 634.80 g/mol. Its IUPAC name is tert-butyl (8R,12S)-21-cyclohexyl-17-(dimethylsulfamoylcarbamoyl)-5-methoxy-11,14-diazahexacyclo[12.7.0.02,7.08,12.010,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (8R,12S)-21-cyclohexyl-17-(dimethylsulfamoylcarbamoyl)-5-methoxy-11,14-diazahexacyclo[12.7.0.02,7.08,12.010,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-11-carboxylate
PubChem CID163689774
Molecular FormulaC34H42N4O6S
Molecular Weight634.80 g/mol
Exact Mass634.28
IUPAC Nametert-butyl (8R,12S)-21-cyclohexyl-17-(dimethylsulfamoylcarbamoyl)-5-methoxy-11,14-diazahexacyclo[12.7.0.02,7.08,12.010,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-11-carboxylate
SMILESCOc1ccc2c(c1)[C@H]1CC3N(C(=O)OC(C)(C)C)[C@@]31Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C34H42N4O6S/c1-33(2,3)44-32(40)38-28-18-26-25-17-22(43-6)13-15-23(25)30-29(20-10-8-7-9-11-20)24-14-12-21(31(39)35-45(41,42)36(4)5)16-27(24)37(30)19-34(26,28)38/h12-17,20,26,28H,7-11,18-19H2,1-6H3,(H,35,39)/t26-,28?,34-,38?/m1/s1
InChIKeyJRZFAZWXZKHAQW-ZLECMREBSA-N
XLogP5.76
TPSA109.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.80
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl (8R,12S)-21-cyclohexyl-17-(dimethylsulfamoylcarbamoyl)-5-methoxy-11,14-diazahexacyclo[12.7.0.02,7.08,12.010,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-11-carboxylate with MolForge

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Related Compounds

19-cyclohexyl-10-(C,N-dimethylcarbonimidoyl)-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 145476121
19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)sulfonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 71052300
(8S,10R)-19-cyclohexyl-10-(2,5-diethylpyrrolidine-1-carbonyl)-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 126513472
19-cyclohexyl-10-[(1R,4S)-5-(dimethylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 25142856
19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 25019679
(8R,10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 59837564
19-cyclohexyl-10-[2-(dimethylamino)-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 145476143
10-(4-acetyl-1,4-diazepane-1-carbonyl)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 25015603
19-cyclohexyl-10-[3-(dimethylcarbamoyl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 75276945
19-cyclohexyl-15-N-(dimethylsulfamoyl)-5-methoxy-10-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxamide
CID 25014739
19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 57404066
[19-cyclohexyl-15-(dimethylsulfamoylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]methyl morpholine-4-carboxylate
CID 25015171

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8R,12S)-21-cyclohexyl-17-(dimethylsulfamoylcarbamoyl)-5-methoxy-11,14-diazahexacyclo[12.7.0.02,7.08,12.010,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-11-carboxylate?
The IUPAC name of tert-butyl (8R,12S)-21-cyclohexyl-17-(dimethylsulfamoylcarbamoyl)-5-methoxy-11,14-diazahexacyclo[12.7.0.02,7.08,12.010,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-11-carboxylate (CID 163689774) is tert-butyl (8R,12S)-21-cyclohexyl-17-(dimethylsulfamoylcarbamoyl)-5-methoxy-11,14-diazahexacyclo[12.7.0.02,7.08,12.010,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-11-carboxylate.
What is the SMILES notation for tert-butyl (8R,12S)-21-cyclohexyl-17-(dimethylsulfamoylcarbamoyl)-5-methoxy-11,14-diazahexacyclo[12.7.0.02,7.08,12.010,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-11-carboxylate?
The canonical SMILES for tert-butyl (8R,12S)-21-cyclohexyl-17-(dimethylsulfamoylcarbamoyl)-5-methoxy-11,14-diazahexacyclo[12.7.0.02,7.08,12.010,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-11-carboxylate is COc1ccc2c(c1)[C@H]1CC3N(C(=O)OC(C)(C)C)[C@@]31Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.
What is the InChIKey of tert-butyl (8R,12S)-21-cyclohexyl-17-(dimethylsulfamoylcarbamoyl)-5-methoxy-11,14-diazahexacyclo[12.7.0.02,7.08,12.010,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-11-carboxylate?
The InChIKey is JRZFAZWXZKHAQW-ZLECMREBSA-N. The full InChI is InChI=1S/C34H42N4O6S/c1-33(2,3)44-32(40)38-28-18-26-25-17-22(43-6)13-15-23(25)30-29(20-10-8-7-9-11-20)24-14-12-21(31(39)35-45(41,42)36(4)5)16-27(24)37(30)19-34(26,28)38/h12-17,20,26,28H,7-11,18-19H2,1-6H3,(H,35,39)/t26-,28?,34-,38?/m1/s1.
What are the key properties of tert-butyl (8R,12S)-21-cyclohexyl-17-(dimethylsulfamoylcarbamoyl)-5-methoxy-11,14-diazahexacyclo[12.7.0.02,7.08,12.010,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-11-carboxylate?
tert-butyl (8R,12S)-21-cyclohexyl-17-(dimethylsulfamoylcarbamoyl)-5-methoxy-11,14-diazahexacyclo[12.7.0.02,7.08,12.010,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-11-carboxylate has a molecular weight of 634.80 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8R,12S)-21-cyclohexyl-17-(dimethylsulfamoylcarbamoyl)-5-methoxy-11,14-diazahexacyclo[12.7.0.02,7.08,12.010,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-11-carboxylate is sourced from PubChem (CID 163689774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).