1-[2-(diethylamino)ethyl-methylsulfamoyl]-3-[2-[4-(4-hydroxybutylsulfamoylcarbamoylamino)-6-[4-[(1-methylpyrazol-3-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

C54H74N12O10S3 — CID 167116080

IUPAC1-[2-(diethylamino)ethyl-methylsulfamoyl]-3-[2-[4-(4-hydroxybutylsulfamoylcarbamoylamino)-6-[4-[(1-methylpyrazol-3-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
SMILESCCN(CC)CCN(C)S(=O)(=O)NC(=O)Nc1c2c(cc3c1CC(C1Cc4cc5c(c(NC(=O)NS(=O)(=O)NCCCCO)c4C1)CC(C1Cc4cc6c(c(NC(=O)NS(=O)(=O)Nc7ccn(C)n7)c4C1)CCC6)C5)C3)CCC2
InChIInChI=1S/C54H74N12O10S3/c1-5-66(6-2)19-18-65(4)79(75,76)63-54(70)57-50-43-14-10-12-33(43)22-39-24-35(29-45(39)50)37-26-41-27-40-25-36(30-46(40)51(47(41)31-37)58-52(68)61-77(71,72)55-16-7-8-20-67)34-23-38-21-32-11-9-13-42(32)49(44(38)28-34)56-53(69)62-78(73,74)60-48-15-17-64(3)59-48/h15,17,21-22,27,34-37,55,67H,5-14,16,18-20,23-26,28-31H2,1-4H3,(H,59,60)(H2,56,62,69)(H2,57,63,70)(H2,58,61,68)
InChIKeyWSQYBRNUOCHEEP-UHFFFAOYSA-N
MW1147.46 g/mol
LogP4.50
Rot. Bonds21

About 1-[2-(diethylamino)ethyl-methylsulfamoyl]-3-[2-[4-(4-hydroxybutylsulfamoylcarbamoylamino)-6-[4-[(1-methylpyrazol-3-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-[2-(diethylamino)ethyl-methylsulfamoyl]-3-[2-[4-(4-hydroxybutylsulfamoylcarbamoylamino)-6-[4-[(1-methylpyrazol-3-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 167116080) has the molecular formula C54H74N12O10S3 and a molecular weight of 1147.46 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl-methylsulfamoyl]-3-[2-[4-(4-hydroxybutylsulfamoylcarbamoylamino)-6-[4-[(1-methylpyrazol-3-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-[2-(diethylamino)ethyl-methylsulfamoyl]-3-[2-[4-(4-hydroxybutylsulfamoylcarbamoylamino)-6-[4-[(1-methylpyrazol-3-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 CID167116080
Molecular FormulaC54H74N12O10S3
Molecular Weight1147.46 g/mol
Exact Mass1146.48
IUPAC Name1-[2-(diethylamino)ethyl-methylsulfamoyl]-3-[2-[4-(4-hydroxybutylsulfamoylcarbamoylamino)-6-[4-[(1-methylpyrazol-3-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
SMILESCCN(CC)CCN(C)S(=O)(=O)NC(=O)Nc1c2c(cc3c1CC(C1Cc4cc5c(c(NC(=O)NS(=O)(=O)NCCCCO)c4C1)CC(C1Cc4cc6c(c(NC(=O)NS(=O)(=O)Nc7ccn(C)n7)c4C1)CCC6)C5)C3)CCC2
InChIInChI=1S/C54H74N12O10S3/c1-5-66(6-2)19-18-65(4)79(75,76)63-54(70)57-50-43-14-10-12-33(43)22-39-24-35(29-45(39)50)37-26-41-27-40-25-36(30-46(40)51(47(41)31-37)58-52(68)61-77(71,72)55-16-7-8-20-67)34-23-38-21-32-11-9-13-42(32)49(44(38)28-34)56-53(69)62-78(73,74)60-48-15-17-64(3)59-48/h15,17,21-22,27,34-37,55,67H,5-14,16,18-20,23-26,28-31H2,1-4H3,(H,59,60)(H2,56,62,69)(H2,57,63,70)(H2,58,61,68)
InChIKeyWSQYBRNUOCHEEP-UHFFFAOYSA-N
XLogP4.50
TPSA294.40 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.46
LogP ≤ 54.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-(diethylamino)ethyl-methylsulfamoyl]-3-[2-[4-(4-hydroxybutylsulfamoylcarbamoylamino)-6-[4-[(1-methylpyrazol-3-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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Related Compounds

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
1-(1,4-Diazabicyclo[3.2.1]octan-4-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[2-(diethylamino)ethyl-methylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[2-(dimethylamino)ethyl-(3-phenylpropyl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[1-(dimethylamino)-2-methylpropan-2-yl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[2-(dimethylamino)-2-methylpropyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-hydroxybutylsulfamoyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)sulfamoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-3-yl)sulfamoyl]urea;methane
CID 165077023

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl-methylsulfamoyl]-3-[2-[4-(4-hydroxybutylsulfamoylcarbamoylamino)-6-[4-[(1-methylpyrazol-3-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-[2-(diethylamino)ethyl-methylsulfamoyl]-3-[2-[4-(4-hydroxybutylsulfamoylcarbamoylamino)-6-[4-[(1-methylpyrazol-3-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 167116080) is 1-[2-(diethylamino)ethyl-methylsulfamoyl]-3-[2-[4-(4-hydroxybutylsulfamoylcarbamoylamino)-6-[4-[(1-methylpyrazol-3-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-[2-(diethylamino)ethyl-methylsulfamoyl]-3-[2-[4-(4-hydroxybutylsulfamoylcarbamoylamino)-6-[4-[(1-methylpyrazol-3-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-[2-(diethylamino)ethyl-methylsulfamoyl]-3-[2-[4-(4-hydroxybutylsulfamoylcarbamoylamino)-6-[4-[(1-methylpyrazol-3-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 CCN(CC)CCN(C)S(=O)(=O)NC(=O)Nc1c2c(cc3c1CC(C1Cc4cc5c(c(NC(=O)NS(=O)(=O)NCCCCO)c4C1)CC(C1Cc4cc6c(c(NC(=O)NS(=O)(=O)Nc7ccn(C)n7)c4C1)CCC6)C5)C3)CCC2.
What is the InChIKey of 1-[2-(diethylamino)ethyl-methylsulfamoyl]-3-[2-[4-(4-hydroxybutylsulfamoylcarbamoylamino)-6-[4-[(1-methylpyrazol-3-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 WSQYBRNUOCHEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H74N12O10S3/c1-5-66(6-2)19-18-65(4)79(75,76)63-54(70)57-50-43-14-10-12-33(43)22-39-24-35(29-45(39)50)37-26-41-27-40-25-36(30-46(40)51(47(41)31-37)58-52(68)61-77(71,72)55-16-7-8-20-67)34-23-38-21-32-11-9-13-42(32)49(44(38)28-34)56-53(69)62-78(73,74)60-48-15-17-64(3)59-48/h15,17,21-22,27,34-37,55,67H,5-14,16,18-20,23-26,28-31H2,1-4H3,(H,59,60)(H2,56,62,69)(H2,57,63,70)(H2,58,61,68).
What are the key properties of 1-[2-(diethylamino)ethyl-methylsulfamoyl]-3-[2-[4-(4-hydroxybutylsulfamoylcarbamoylamino)-6-[4-[(1-methylpyrazol-3-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-[2-(diethylamino)ethyl-methylsulfamoyl]-3-[2-[4-(4-hydroxybutylsulfamoylcarbamoylamino)-6-[4-[(1-methylpyrazol-3-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 1147.46 g/mol, XLogP of 4.50, 21 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl-methylsulfamoyl]-3-[2-[4-(4-hydroxybutylsulfamoylcarbamoylamino)-6-[4-[(1-methylpyrazol-3-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 167116080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).