1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-methyl-2-[methyl-[2-[3-[[8-[8-[(1-methylpyrazol-3-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]propyl]sulfamoyl]urea

C57H77N13O9S3 — CID 146394327

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-methyl-2-[methyl-[2-[3-[[8-[8-[(1-methylpyrazol-3-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]propyl]sulfamoyl]urea
SMILESCN(CCN1C2CCC1CC(NS(=O)(=O)NC(=O)Nc1c3c(c(-c4c5c(c(NC(=O)NS(=O)(=O)Nc6ccn(C)n6)c6c4CCC6)CCC5)c4c1CCC4)CCC3)C2)C(C)(C)CNS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C57H77N13O9S3/c1-57(2,32-58-80(74,75)65-54(71)59-51-38-13-5-11-33(38)29-34-12-6-14-39(34)51)68(3)27-28-70-36-23-24-37(70)31-35(30-36)63-81(76,77)66-55(72)60-52-44-19-7-15-40(44)49(41-16-8-20-45(41)52)50-42-17-9-21-46(42)53(47-22-10-18-43(47)50)61-56(73)67-82(78,79)64-48-25-26-69(4)62-48/h25-26,29,35-37,58,63H,5-24,27-28,30-32H2,1-4H3,(H,62,64)(H2,59,65,71)(H2,60,66,72)(H2,61,67,73)
InChIKeyKNMCAWBZTCQRAH-UHFFFAOYSA-N
MW1184.53 g/mol
LogP5.82
Rot. Bonds18

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-methyl-2-[methyl-[2-[3-[[8-[8-[(1-methylpyrazol-3-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]propyl]sulfamoyl]urea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-methyl-2-[methyl-[2-[3-[[8-[8-[(1-methylpyrazol-3-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]propyl]sulfamoyl]urea (PubChem CID 146394327) has the molecular formula C57H77N13O9S3 and a molecular weight of 1184.53 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-methyl-2-[methyl-[2-[3-[[8-[8-[(1-methylpyrazol-3-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]propyl]sulfamoyl]urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-methyl-2-[methyl-[2-[3-[[8-[8-[(1-methylpyrazol-3-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]propyl]sulfamoyl]urea
PubChem CID146394327
Molecular FormulaC57H77N13O9S3
Molecular Weight1184.53 g/mol
Exact Mass1183.51
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-methyl-2-[methyl-[2-[3-[[8-[8-[(1-methylpyrazol-3-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]propyl]sulfamoyl]urea
SMILESCN(CCN1C2CCC1CC(NS(=O)(=O)NC(=O)Nc1c3c(c(-c4c5c(c(NC(=O)NS(=O)(=O)Nc6ccn(C)n6)c6c4CCC6)CCC5)c4c1CCC4)CCC3)C2)C(C)(C)CNS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C57H77N13O9S3/c1-57(2,32-58-80(74,75)65-54(71)59-51-38-13-5-11-33(38)29-34-12-6-14-39(34)51)68(3)27-28-70-36-23-24-37(70)31-35(30-36)63-81(76,77)66-55(72)60-52-44-19-7-15-40(44)49(41-16-8-20-45(41)52)50-42-17-9-21-46(42)53(47-22-10-18-43(47)50)61-56(73)67-82(78,79)64-48-25-26-69(4)62-48/h25-26,29,35-37,58,63H,5-24,27-28,30-32H2,1-4H3,(H,62,64)(H2,59,65,71)(H2,60,66,72)(H2,61,67,73)
InChIKeyKNMCAWBZTCQRAH-UHFFFAOYSA-N
XLogP5.82
TPSA286.20 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001184.53
LogP ≤ 55.82
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-methyl-2-[methyl-[2-[3-[[8-[8-[(1-methylpyrazol-3-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]propyl]sulfamoyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-methyl-2-[methyl-[2-[3-[[8-[8-[(1-methylpyrazol-3-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]propyl]sulfamoyl]urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-methyl-2-[methyl-[2-[3-[[8-[8-[(1-methylpyrazol-3-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]propyl]sulfamoyl]urea (CID 146394327) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-methyl-2-[methyl-[2-[3-[[8-[8-[(1-methylpyrazol-3-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]propyl]sulfamoyl]urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-methyl-2-[methyl-[2-[3-[[8-[8-[(1-methylpyrazol-3-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]propyl]sulfamoyl]urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-methyl-2-[methyl-[2-[3-[[8-[8-[(1-methylpyrazol-3-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]propyl]sulfamoyl]urea is CN(CCN1C2CCC1CC(NS(=O)(=O)NC(=O)Nc1c3c(c(-c4c5c(c(NC(=O)NS(=O)(=O)Nc6ccn(C)n6)c6c4CCC6)CCC5)c4c1CCC4)CCC3)C2)C(C)(C)CNS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-methyl-2-[methyl-[2-[3-[[8-[8-[(1-methylpyrazol-3-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]propyl]sulfamoyl]urea?
The InChIKey is KNMCAWBZTCQRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H77N13O9S3/c1-57(2,32-58-80(74,75)65-54(71)59-51-38-13-5-11-33(38)29-34-12-6-14-39(34)51)68(3)27-28-70-36-23-24-37(70)31-35(30-36)63-81(76,77)66-55(72)60-52-44-19-7-15-40(44)49(41-16-8-20-45(41)52)50-42-17-9-21-46(42)53(47-22-10-18-43(47)50)61-56(73)67-82(78,79)64-48-25-26-69(4)62-48/h25-26,29,35-37,58,63H,5-24,27-28,30-32H2,1-4H3,(H,62,64)(H2,59,65,71)(H2,60,66,72)(H2,61,67,73).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-methyl-2-[methyl-[2-[3-[[8-[8-[(1-methylpyrazol-3-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]propyl]sulfamoyl]urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-methyl-2-[methyl-[2-[3-[[8-[8-[(1-methylpyrazol-3-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]propyl]sulfamoyl]urea has a molecular weight of 1184.53 g/mol, XLogP of 5.82, 18 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-methyl-2-[methyl-[2-[3-[[8-[8-[(1-methylpyrazol-3-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]propyl]sulfamoyl]urea is sourced from PubChem (CID 146394327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).