1-[[1-(dimethylamino)-2-methylpropan-2-yl]sulfamoyl]-3-[8-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1,4-diazabicyclo[3.2.1]octan-8-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea

C38H54N8O6S2 — CID 146394239

IUPAC1-[[1-(dimethylamino)-2-methylpropan-2-yl]sulfamoyl]-3-[8-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1,4-diazabicyclo[3.2.1]octan-8-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
SMILESCN(C)CC(C)(C)NS(=O)(=O)NC(=O)Nc1c2c(c(C3C4CCN3CCN4S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c3c1CCC3)CCC2
InChIInChI=1S/C38H54N8O6S2/c1-38(2,22-44(3)4)43-53(49,50)41-36(47)40-34-29-15-7-13-27(29)32(28-14-8-16-30(28)34)35-31-17-18-45(35)19-20-46(31)54(51,52)42-37(48)39-33-25-11-5-9-23(25)21-24-10-6-12-26(24)33/h21,31,35,43H,5-20,22H2,1-4H3,(H2,39,42,48)(H2,40,41,47)
InChIKeyMMIBXWALNVXPIH-UHFFFAOYSA-N
MW783.03 g/mol
LogP3.43
Rot. Bonds10

About 1-[[1-(dimethylamino)-2-methylpropan-2-yl]sulfamoyl]-3-[8-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1,4-diazabicyclo[3.2.1]octan-8-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea

1-[[1-(dimethylamino)-2-methylpropan-2-yl]sulfamoyl]-3-[8-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1,4-diazabicyclo[3.2.1]octan-8-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (PubChem CID 146394239) has the molecular formula C38H54N8O6S2 and a molecular weight of 783.03 g/mol. Its IUPAC name is 1-[[1-(dimethylamino)-2-methylpropan-2-yl]sulfamoyl]-3-[8-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1,4-diazabicyclo[3.2.1]octan-8-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea.

Molecular Properties

Compound Name1-[[1-(dimethylamino)-2-methylpropan-2-yl]sulfamoyl]-3-[8-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1,4-diazabicyclo[3.2.1]octan-8-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
PubChem CID146394239
Molecular FormulaC38H54N8O6S2
Molecular Weight783.03 g/mol
Exact Mass782.36
IUPAC Name1-[[1-(dimethylamino)-2-methylpropan-2-yl]sulfamoyl]-3-[8-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1,4-diazabicyclo[3.2.1]octan-8-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
SMILESCN(C)CC(C)(C)NS(=O)(=O)NC(=O)Nc1c2c(c(C3C4CCN3CCN4S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c3c1CCC3)CCC2
InChIInChI=1S/C38H54N8O6S2/c1-38(2,22-44(3)4)43-53(49,50)41-36(47)40-34-29-15-7-13-27(29)32(28-14-8-16-30(28)34)35-31-17-18-45(35)19-20-46(31)54(51,52)42-37(48)39-33-25-11-5-9-23(25)21-24-10-6-12-26(24)33/h21,31,35,43H,5-20,22H2,1-4H3,(H2,39,42,48)(H2,40,41,47)
InChIKeyMMIBXWALNVXPIH-UHFFFAOYSA-N
XLogP3.43
TPSA172.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500783.03
LogP ≤ 53.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 1-[[1-(dimethylamino)-2-methylpropan-2-yl]sulfamoyl]-3-[8-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1,4-diazabicyclo[3.2.1]octan-8-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea with MolForge

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methylsulfamoyl]urea
CID 146394288
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methylpiperidin-1-yl)sulfonylurea
CID 130356337
1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 159265974
N-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-2,2-dimethylpropyl]-N-methylacetamide
CID 142529684
CID 175744007
CID 175744007
1-[3-(azetidin-1-yl)pyrrolidin-1-yl]sulfonyl-3-[2-[4-[2-(tert-butylamino)ethylsulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 146394246
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-piperidin-1-ylsulfonylurea
CID 130356216
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-3-yl)methylsulfamoyl]urea
CID 146394255
N-ethyl-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-propylacetamide
CID 147887689
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methylsulfamoyl]urea
CID 164793573
1-(cyclopropylmethylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154593397
2-(azetidin-1-yl)ethanamine;1-[2-(azetidin-1-yl)ethylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165090137

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(dimethylamino)-2-methylpropan-2-yl]sulfamoyl]-3-[8-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1,4-diazabicyclo[3.2.1]octan-8-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
The IUPAC name of 1-[[1-(dimethylamino)-2-methylpropan-2-yl]sulfamoyl]-3-[8-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1,4-diazabicyclo[3.2.1]octan-8-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (CID 146394239) is 1-[[1-(dimethylamino)-2-methylpropan-2-yl]sulfamoyl]-3-[8-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1,4-diazabicyclo[3.2.1]octan-8-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea.
What is the SMILES notation for 1-[[1-(dimethylamino)-2-methylpropan-2-yl]sulfamoyl]-3-[8-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1,4-diazabicyclo[3.2.1]octan-8-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
The canonical SMILES for 1-[[1-(dimethylamino)-2-methylpropan-2-yl]sulfamoyl]-3-[8-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1,4-diazabicyclo[3.2.1]octan-8-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is CN(C)CC(C)(C)NS(=O)(=O)NC(=O)Nc1c2c(c(C3C4CCN3CCN4S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c3c1CCC3)CCC2.
What is the InChIKey of 1-[[1-(dimethylamino)-2-methylpropan-2-yl]sulfamoyl]-3-[8-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1,4-diazabicyclo[3.2.1]octan-8-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
The InChIKey is MMIBXWALNVXPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N8O6S2/c1-38(2,22-44(3)4)43-53(49,50)41-36(47)40-34-29-15-7-13-27(29)32(28-14-8-16-30(28)34)35-31-17-18-45(35)19-20-46(31)54(51,52)42-37(48)39-33-25-11-5-9-23(25)21-24-10-6-12-26(24)33/h21,31,35,43H,5-20,22H2,1-4H3,(H2,39,42,48)(H2,40,41,47).
What are the key properties of 1-[[1-(dimethylamino)-2-methylpropan-2-yl]sulfamoyl]-3-[8-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1,4-diazabicyclo[3.2.1]octan-8-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
1-[[1-(dimethylamino)-2-methylpropan-2-yl]sulfamoyl]-3-[8-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1,4-diazabicyclo[3.2.1]octan-8-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea has a molecular weight of 783.03 g/mol, XLogP of 3.43, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(dimethylamino)-2-methylpropan-2-yl]sulfamoyl]-3-[8-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1,4-diazabicyclo[3.2.1]octan-8-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is sourced from PubChem (CID 146394239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).