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

C39H56N8O6S2 — CID 146394246

IUPAC1-[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
SMILESCC(C)(C)NCCNS(=O)(=O)NC(=O)Nc1c2c(cc3c1CC(C1Cc4cc5c(c(NC(=O)NS(=O)(=O)N6CCC(N7CCC7)C6)c4C1)CCC5)C3)CCC2
InChIInChI=1S/C39H56N8O6S2/c1-39(2,3)40-12-13-41-54(50,51)44-37(48)42-35-31-9-4-7-24(31)17-28-19-26(21-33(28)35)27-20-29-18-25-8-5-10-32(25)36(34(29)22-27)43-38(49)45-55(52,53)47-16-11-30(23-47)46-14-6-15-46/h17-18,26-27,30,40-41H,4-16,19-23H2,1-3H3,(H2,42,44,48)(H2,43,45,49)
InChIKeyFBDUBCAQJTYDCJ-UHFFFAOYSA-N
MW797.06 g/mol
LogP3.28
Rot. Bonds11

About 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

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 (PubChem CID 146394246) has the molecular formula C39H56N8O6S2 and a molecular weight of 797.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID146394246
Molecular FormulaC39H56N8O6S2
Molecular Weight797.06 g/mol
Exact Mass796.38
IUPAC Name1-[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
SMILESCC(C)(C)NCCNS(=O)(=O)NC(=O)Nc1c2c(cc3c1CC(C1Cc4cc5c(c(NC(=O)NS(=O)(=O)N6CCC(N7CCC7)C6)c4C1)CCC5)C3)CCC2
InChIInChI=1S/C39H56N8O6S2/c1-39(2,3)40-12-13-41-54(50,51)44-37(48)42-35-31-9-4-7-24(31)17-28-19-26(21-33(28)35)27-20-29-18-25-8-5-10-32(25)36(34(29)22-27)43-38(49)45-55(52,53)47-16-11-30(23-47)46-14-6-15-46/h17-18,26-27,30,40-41H,4-16,19-23H2,1-3H3,(H2,42,44,48)(H2,43,45,49)
InChIKeyFBDUBCAQJTYDCJ-UHFFFAOYSA-N
XLogP3.28
TPSA181.08 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.06
LogP ≤ 53.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)NCCNS(=O)(=O)NC(=O)Nc1c2c(cc3c1CC(C1Cc4cc5c(c(NC(=O)NS(=O)(=O)N6CCC(N7CCC7)C6)c4C1)CCC5)C3)CCC2.
What is the InChIKey of 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?
The InChIKey is FBDUBCAQJTYDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N8O6S2/c1-39(2,3)40-12-13-41-54(50,51)44-37(48)42-35-31-9-4-7-24(31)17-28-19-26(21-33(28)35)27-20-29-18-25-8-5-10-32(25)36(34(29)22-27)43-38(49)45-55(52,53)47-16-11-30(23-47)46-14-6-15-46/h17-18,26-27,30,40-41H,4-16,19-23H2,1-3H3,(H2,42,44,48)(H2,43,45,49).
What are the key properties of 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?
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 has a molecular weight of 797.06 g/mol, XLogP of 3.28, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146394246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).