1-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)sulfonyl]-3-[2-[4-[[methyl-[(3R)-1-methylpyrrolidin-3-yl]sulfamoyl]carbamoylamino]-6-[4-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea

C56H73N13O9S3 — CID 167116068

IUPAC1-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)sulfonyl]-3-[2-[4-[[methyl-[(3R)-1-methylpyrrolidin-3-yl]sulfamoyl]carbamoylamino]-6-[4-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
SMILESCC(C)n1cc(NS(=O)(=O)NC(=O)Nc2c3c(cc4c2CC(C2Cc5cc6c(c(NC(=O)NS(=O)(=O)N(C)[C@@H]7CCN(C)C7)c5C2)CC(C2Cc5cc7c(c(NC(=O)NS(=O)(=O)N8CC9C8CN9C)c5C2)CCC7)C6)C4)CCC3)cn1
InChIInChI=1S/C56H73N13O9S3/c1-30(2)68-26-41(25-57-68)61-79(73,74)62-54(70)58-51-43-10-6-8-31(43)14-37-16-33(21-45(37)51)35-18-39-20-40-19-36(24-48(40)53(47(39)23-35)60-55(71)63-80(75,76)67(5)42-12-13-65(3)27-42)34-17-38-15-32-9-7-11-44(32)52(46(38)22-34)59-56(72)64-81(77,78)69-29-49-50(69)28-66(49)4/h14-15,20,25-26,30,33-36,42,49-50,61H,6-13,16-19,21-24,27-29H2,1-5H3,(H2,58,62,70)(H2,59,64,72)(H2,60,63,71)/t33?,34?,35?,36?,42-,49?,50?/m1/s1
InChIKeyKEKIWOGYEGCPGI-XSVFTWJASA-N
MW1168.48 g/mol
LogP4.55
Rot. Bonds14

About 1-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)sulfonyl]-3-[2-[4-[[methyl-[(3R)-1-methylpyrrolidin-3-yl]sulfamoyl]carbamoylamino]-6-[4-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea

1-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)sulfonyl]-3-[2-[4-[[methyl-[(3R)-1-methylpyrrolidin-3-yl]sulfamoyl]carbamoylamino]-6-[4-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (PubChem CID 167116068) has the molecular formula C56H73N13O9S3 and a molecular weight of 1168.48 g/mol. Its IUPAC name is 1-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)sulfonyl]-3-[2-[4-[[methyl-[(3R)-1-methylpyrrolidin-3-yl]sulfamoyl]carbamoylamino]-6-[4-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea.

Molecular Properties

Compound Name1-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)sulfonyl]-3-[2-[4-[[methyl-[(3R)-1-methylpyrrolidin-3-yl]sulfamoyl]carbamoylamino]-6-[4-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
PubChem CID167116068
Molecular FormulaC56H73N13O9S3
Molecular Weight1168.48 g/mol
Exact Mass1167.48
IUPAC Name1-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)sulfonyl]-3-[2-[4-[[methyl-[(3R)-1-methylpyrrolidin-3-yl]sulfamoyl]carbamoylamino]-6-[4-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
SMILESCC(C)n1cc(NS(=O)(=O)NC(=O)Nc2c3c(cc4c2CC(C2Cc5cc6c(c(NC(=O)NS(=O)(=O)N(C)[C@@H]7CCN(C)C7)c5C2)CC(C2Cc5cc7c(c(NC(=O)NS(=O)(=O)N8CC9C8CN9C)c5C2)CCC7)C6)C4)CCC3)cn1
InChIInChI=1S/C56H73N13O9S3/c1-30(2)68-26-41(25-57-68)61-79(73,74)62-54(70)58-51-43-10-6-8-31(43)14-37-16-33(21-45(37)51)35-18-39-20-40-19-36(24-48(40)53(47(39)23-35)60-55(71)63-80(75,76)67(5)42-12-13-65(3)27-42)34-17-38-15-32-9-7-11-44(32)52(46(38)22-34)59-56(72)64-81(77,78)69-29-49-50(69)28-66(49)4/h14-15,20,25-26,30,33-36,42,49-50,61H,6-13,16-19,21-24,27-29H2,1-5H3,(H2,58,62,70)(H2,59,64,72)(H2,60,63,71)/t33?,34?,35?,36?,42-,49?,50?/m1/s1
InChIKeyKEKIWOGYEGCPGI-XSVFTWJASA-N
XLogP4.55
TPSA268.62 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.48
LogP ≤ 54.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 1-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)sulfonyl]-3-[2-[4-[[methyl-[(3R)-1-methylpyrrolidin-3-yl]sulfamoyl]carbamoylamino]-6-[4-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)sulfonyl]-3-[2-[4-[[methyl-[(3R)-1-methylpyrrolidin-3-yl]sulfamoyl]carbamoylamino]-6-[4-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
The IUPAC name of 1-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)sulfonyl]-3-[2-[4-[[methyl-[(3R)-1-methylpyrrolidin-3-yl]sulfamoyl]carbamoylamino]-6-[4-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (CID 167116068) is 1-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)sulfonyl]-3-[2-[4-[[methyl-[(3R)-1-methylpyrrolidin-3-yl]sulfamoyl]carbamoylamino]-6-[4-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea.
What is the SMILES notation for 1-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)sulfonyl]-3-[2-[4-[[methyl-[(3R)-1-methylpyrrolidin-3-yl]sulfamoyl]carbamoylamino]-6-[4-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
The canonical SMILES for 1-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)sulfonyl]-3-[2-[4-[[methyl-[(3R)-1-methylpyrrolidin-3-yl]sulfamoyl]carbamoylamino]-6-[4-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is CC(C)n1cc(NS(=O)(=O)NC(=O)Nc2c3c(cc4c2CC(C2Cc5cc6c(c(NC(=O)NS(=O)(=O)N(C)[C@@H]7CCN(C)C7)c5C2)CC(C2Cc5cc7c(c(NC(=O)NS(=O)(=O)N8CC9C8CN9C)c5C2)CCC7)C6)C4)CCC3)cn1.
What is the InChIKey of 1-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)sulfonyl]-3-[2-[4-[[methyl-[(3R)-1-methylpyrrolidin-3-yl]sulfamoyl]carbamoylamino]-6-[4-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
The InChIKey is KEKIWOGYEGCPGI-XSVFTWJASA-N. The full InChI is InChI=1S/C56H73N13O9S3/c1-30(2)68-26-41(25-57-68)61-79(73,74)62-54(70)58-51-43-10-6-8-31(43)14-37-16-33(21-45(37)51)35-18-39-20-40-19-36(24-48(40)53(47(39)23-35)60-55(71)63-80(75,76)67(5)42-12-13-65(3)27-42)34-17-38-15-32-9-7-11-44(32)52(46(38)22-34)59-56(72)64-81(77,78)69-29-49-50(69)28-66(49)4/h14-15,20,25-26,30,33-36,42,49-50,61H,6-13,16-19,21-24,27-29H2,1-5H3,(H2,58,62,70)(H2,59,64,72)(H2,60,63,71)/t33?,34?,35?,36?,42-,49?,50?/m1/s1.
What are the key properties of 1-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)sulfonyl]-3-[2-[4-[[methyl-[(3R)-1-methylpyrrolidin-3-yl]sulfamoyl]carbamoylamino]-6-[4-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
1-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)sulfonyl]-3-[2-[4-[[methyl-[(3R)-1-methylpyrrolidin-3-yl]sulfamoyl]carbamoylamino]-6-[4-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea has a molecular weight of 1168.48 g/mol, XLogP of 4.55, 14 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)sulfonyl]-3-[2-[4-[[methyl-[(3R)-1-methylpyrrolidin-3-yl]sulfamoyl]carbamoylamino]-6-[4-[(1-propan-2-ylpyrazol-4-yl)sulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is sourced from PubChem (CID 167116068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).