1-[4-[6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[[2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]piperidine-3-carboxylic acid

C54H78N6O8S — CID 101339339

IUPAC1-[4-[6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[[2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]piperidine-3-carboxylic acid
SMILESCCCOc1cc(S(=O)(=O)Nc2cc(-c3nc4c(C(=O)OC5C(C(C)(C)C)CC(C)CC5C(C)(C)C)c(C#N)cn4[nH]3)ccc2N2CCCC(C(=O)O)C2)c(OCCC)cc1C(C)(C)CC(C)(C)C
InChIInChI=1S/C54H78N6O8S/c1-15-22-66-42-28-44(43(67-23-16-2)27-37(42)54(13,14)32-51(4,5)6)69(64,65)58-40-26-34(19-20-41(40)59-21-17-18-35(30-59)49(61)62)47-56-48-45(36(29-55)31-60(48)57-47)50(63)68-46-38(52(7,8)9)24-33(3)25-39(46)53(10,11)12/h19-20,26-28,31,33,35,38-39,46,58H,15-18,21-25,30,32H2,1-14H3,(H,56,57)(H,61,62)
InChIKeyQUUYGRSLMSKKMA-UHFFFAOYSA-N
MW971.32 g/mol
LogP11.87
Rot. Bonds16

About 1-[4-[6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[[2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]piperidine-3-carboxylic acid

1-[4-[6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[[2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]piperidine-3-carboxylic acid (PubChem CID 101339339) has the molecular formula C54H78N6O8S and a molecular weight of 971.32 g/mol. Its IUPAC name is 1-[4-[6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[[2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[[2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]piperidine-3-carboxylic acid
PubChem CID101339339
Molecular FormulaC54H78N6O8S
Molecular Weight971.32 g/mol
Exact Mass970.56
IUPAC Name1-[4-[6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[[2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]piperidine-3-carboxylic acid
SMILESCCCOc1cc(S(=O)(=O)Nc2cc(-c3nc4c(C(=O)OC5C(C(C)(C)C)CC(C)CC5C(C)(C)C)c(C#N)cn4[nH]3)ccc2N2CCCC(C(=O)O)C2)c(OCCC)cc1C(C)(C)CC(C)(C)C
InChIInChI=1S/C54H78N6O8S/c1-15-22-66-42-28-44(43(67-23-16-2)27-37(42)54(13,14)32-51(4,5)6)69(64,65)58-40-26-34(19-20-41(40)59-21-17-18-35(30-59)49(61)62)47-56-48-45(36(29-55)31-60(48)57-47)50(63)68-46-38(52(7,8)9)24-33(3)25-39(46)53(10,11)12/h19-20,26-28,31,33,35,38-39,46,58H,15-18,21-25,30,32H2,1-14H3,(H,56,57)(H,61,62)
InChIKeyQUUYGRSLMSKKMA-UHFFFAOYSA-N
XLogP11.87
TPSA188.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.32
LogP ≤ 511.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[[2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]piperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[[2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[4-[6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[[2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]piperidine-3-carboxylic acid (CID 101339339) is 1-[4-[6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[[2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[[2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-[6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[[2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]piperidine-3-carboxylic acid is CCCOc1cc(S(=O)(=O)Nc2cc(-c3nc4c(C(=O)OC5C(C(C)(C)C)CC(C)CC5C(C)(C)C)c(C#N)cn4[nH]3)ccc2N2CCCC(C(=O)O)C2)c(OCCC)cc1C(C)(C)CC(C)(C)C.
What is the InChIKey of 1-[4-[6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[[2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]piperidine-3-carboxylic acid?
The InChIKey is QUUYGRSLMSKKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H78N6O8S/c1-15-22-66-42-28-44(43(67-23-16-2)27-37(42)54(13,14)32-51(4,5)6)69(64,65)58-40-26-34(19-20-41(40)59-21-17-18-35(30-59)49(61)62)47-56-48-45(36(29-55)31-60(48)57-47)50(63)68-46-38(52(7,8)9)24-33(3)25-39(46)53(10,11)12/h19-20,26-28,31,33,35,38-39,46,58H,15-18,21-25,30,32H2,1-14H3,(H,56,57)(H,61,62).
What are the key properties of 1-[4-[6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[[2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]piperidine-3-carboxylic acid?
1-[4-[6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[[2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]piperidine-3-carboxylic acid has a molecular weight of 971.32 g/mol, XLogP of 11.87, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[[2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 101339339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).