1-[5-[[ethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[1-[2-[[3-[[1-[1-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-methylpyrazol-5-yl]methyl]azetidin-3-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoyl]-1-methylpyrazol-5-yl]methyl-methylamino]cyclopropyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea

C64H81N15O9S3 — CID 142529408

About 1-[5-[[ethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[1-[2-[[3-[[1-[1-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-methylpyrazol-5-yl]methyl]azetidin-3-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoyl]-1-methylpyrazol-5-yl]methyl-methylamino]cyclopropyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea

1-[5-[[ethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[1-[2-[[3-[[1-[1-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-methylpyrazol-5-yl]methyl]azetidin-3-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoyl]-1-methylpyrazol-5-yl]methyl-methylamino]cyclopropyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (PubChem CID 142529408) has the molecular formula C64H81N15O9S3 and a molecular weight of 1300.65 g/mol. Its IUPAC name is 1-[5-[[ethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[1-[2-[[3-[[1-[1-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-methylpyrazol-5-yl]methyl]azetidin-3-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoyl]-1-methylpyrazol-5-yl]methyl-methylamino]cyclopropyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea.

Molecular Properties

• Compound Name: 1-[5-[[ethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[1-[2-[[3-[[1-[1-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-methylpyrazol-5-yl]methyl]azetidin-3-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoyl]-1-methylpyrazol-5-yl]methyl-methylamino]cyclopropyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
• PubChem CID: 142529408
• Molecular Formula: C64H81N15O9S3
• Molecular Weight: 1300.65 g/mol
• Exact Mass: 1299.55
• IUPAC Name: 1-[5-[[ethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[1-[2-[[3-[[1-[1-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-methylpyrazol-5-yl]methyl]azetidin-3-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoyl]-1-methylpyrazol-5-yl]methyl-methylamino]cyclopropyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
• SMILES: CCN(C)Cc1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4C2CC2N(C)Cc2cc(S(=O)(=O)NC(=O)Nc4c5c(cc6c4CCC6C4CN(Cc6cc(S(=O)(=O)NC(=O)Nc7c8c(cc9c7CCC9)CCC8)nn6C)C4)CCC5)nn2C)CCC3)nn1C
• InChI: InChI=1S/C64H81N15O9S3/c1-7-74(2)33-41-27-56(68-76(41)4)89(83,84)72-64(82)67-61-48-19-11-15-39(48)26-53-49(21-23-51(53)61)54-30-55(54)75(3)34-42-28-57(69-77(42)5)90(85,86)73-63(81)66-60-47-18-10-14-38(47)25-52-44(20-22-50(52)60)40-31-79(32-40)35-43-29-58(70-78(43)6)91(87,88)71-62(80)65-59-45-16-8-12-36(45)24-37-13-9-17-46(37)59/h24-29,40,44,49,54-55H,7-23,30-35H2,1-6H3,(H2,65,71,80)(H2,66,73,81)(H2,67,72,82)
• InChIKey: SOYUUVLAQNQRSK-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 288.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1300.65
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[ethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[1-[2-[[3-[[1-[1-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-methylpyrazol-5-yl]methyl]azetidin-3-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoyl]-1-methylpyrazol-5-yl]methyl-methylamino]cyclopropyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?

The IUPAC name of 1-[5-[[ethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[1-[2-[[3-[[1-[1-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-methylpyrazol-5-yl]methyl]azetidin-3-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoyl]-1-methylpyrazol-5-yl]methyl-methylamino]cyclopropyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (CID 142529408) is 1-[5-[[ethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[1-[2-[[3-[[1-[1-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-methylpyrazol-5-yl]methyl]azetidin-3-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoyl]-1-methylpyrazol-5-yl]methyl-methylamino]cyclopropyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea.

What is the SMILES notation for 1-[5-[[ethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[1-[2-[[3-[[1-[1-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-methylpyrazol-5-yl]methyl]azetidin-3-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoyl]-1-methylpyrazol-5-yl]methyl-methylamino]cyclopropyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?

The canonical SMILES for 1-[5-[[ethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[1-[2-[[3-[[1-[1-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-methylpyrazol-5-yl]methyl]azetidin-3-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoyl]-1-methylpyrazol-5-yl]methyl-methylamino]cyclopropyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is CCN(C)Cc1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4C2CC2N(C)Cc2cc(S(=O)(=O)NC(=O)Nc4c5c(cc6c4CCC6C4CN(Cc6cc(S(=O)(=O)NC(=O)Nc7c8c(cc9c7CCC9)CCC8)nn6C)C4)CCC5)nn2C)CCC3)nn1C.

What is the InChIKey of 1-[5-[[ethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[1-[2-[[3-[[1-[1-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-methylpyrazol-5-yl]methyl]azetidin-3-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoyl]-1-methylpyrazol-5-yl]methyl-methylamino]cyclopropyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?

The InChIKey is SOYUUVLAQNQRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H81N15O9S3/c1-7-74(2)33-41-27-56(68-76(41)4)89(83,84)72-64(82)67-61-48-19-11-15-39(48)26-53-49(21-23-51(53)61)54-30-55(54)75(3)34-42-28-57(69-77(42)5)90(85,86)73-63(81)66-60-47-18-10-14-38(47)25-52-44(20-22-50(52)60)40-31-79(32-40)35-43-29-58(70-78(43)6)91(87,88)71-62(80)65-59-45-16-8-12-36(45)24-37-13-9-17-46(37)59/h24-29,40,44,49,54-55H,7-23,30-35H2,1-6H3,(H2,65,71,80)(H2,66,73,81)(H2,67,72,82).

What are the key properties of 1-[5-[[ethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[1-[2-[[3-[[1-[1-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-methylpyrazol-5-yl]methyl]azetidin-3-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoyl]-1-methylpyrazol-5-yl]methyl-methylamino]cyclopropyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?

1-[5-[[ethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[1-[2-[[3-[[1-[1-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-methylpyrazol-5-yl]methyl]azetidin-3-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoyl]-1-methylpyrazol-5-yl]methyl-methylamino]cyclopropyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea has a molecular weight of 1300.65 g/mol, XLogP of 6.54, 19 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[ethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[1-[2-[[3-[[1-[1-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-methylpyrazol-5-yl]methyl]azetidin-3-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylsulfamoyl]-1-methylpyrazol-5-yl]methyl-methylamino]cyclopropyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is sourced from PubChem (CID 142529408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).