1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[(3R,5R)-3,5-dimethyl-1-adamantyl]urea

C30H40N4O5S — CID 176900384

IUPAC1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[(3R,5R)-3,5-dimethyl-1-adamantyl]urea
SMILESC[C@]12CC3CC(NC(=O)NC4CCC(Nc5c(NS(=O)(=O)Cc6ccccc6)c(=O)c5=O)CC4)(C1)C[C@](C)(C3)C2
InChIInChI=1S/C30H40N4O5S/c1-28-12-20-13-29(2,16-28)18-30(14-20,17-28)33-27(37)32-22-10-8-21(9-11-22)31-23-24(26(36)25(23)35)34-40(38,39)15-19-6-4-3-5-7-19/h3-7,20-22,31,34H,8-18H2,1-2H3,(H2,32,33,37)/t20?,21?,22?,28-,29-,30?/m1/s1
InChIKeyJQTKMANNVDXTNM-WQKPFSCKSA-N
MW568.74 g/mol
LogP4.00
Rot. Bonds8

About 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[(3R,5R)-3,5-dimethyl-1-adamantyl]urea

1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[(3R,5R)-3,5-dimethyl-1-adamantyl]urea (PubChem CID 176900384) has the molecular formula C30H40N4O5S and a molecular weight of 568.74 g/mol. Its IUPAC name is 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[(3R,5R)-3,5-dimethyl-1-adamantyl]urea.

Molecular Properties

Compound Name1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[(3R,5R)-3,5-dimethyl-1-adamantyl]urea
PubChem CID176900384
Molecular FormulaC30H40N4O5S
Molecular Weight568.74 g/mol
Exact Mass568.27
IUPAC Name1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[(3R,5R)-3,5-dimethyl-1-adamantyl]urea
SMILESC[C@]12CC3CC(NC(=O)NC4CCC(Nc5c(NS(=O)(=O)Cc6ccccc6)c(=O)c5=O)CC4)(C1)C[C@](C)(C3)C2
InChIInChI=1S/C30H40N4O5S/c1-28-12-20-13-29(2,16-28)18-30(14-20,17-28)33-27(37)32-22-10-8-21(9-11-22)31-23-24(26(36)25(23)35)34-40(38,39)15-19-6-4-3-5-7-19/h3-7,20-22,31,34H,8-18H2,1-2H3,(H2,32,33,37)/t20?,21?,22?,28-,29-,30?/m1/s1
InChIKeyJQTKMANNVDXTNM-WQKPFSCKSA-N
XLogP4.00
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.74
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[(3R,5R)-3,5-dimethyl-1-adamantyl]urea?
The IUPAC name of 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[(3R,5R)-3,5-dimethyl-1-adamantyl]urea (CID 176900384) is 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[(3R,5R)-3,5-dimethyl-1-adamantyl]urea.
What is the SMILES notation for 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[(3R,5R)-3,5-dimethyl-1-adamantyl]urea?
The canonical SMILES for 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[(3R,5R)-3,5-dimethyl-1-adamantyl]urea is C[C@]12CC3CC(NC(=O)NC4CCC(Nc5c(NS(=O)(=O)Cc6ccccc6)c(=O)c5=O)CC4)(C1)C[C@](C)(C3)C2.
What is the InChIKey of 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[(3R,5R)-3,5-dimethyl-1-adamantyl]urea?
The InChIKey is JQTKMANNVDXTNM-WQKPFSCKSA-N. The full InChI is InChI=1S/C30H40N4O5S/c1-28-12-20-13-29(2,16-28)18-30(14-20,17-28)33-27(37)32-22-10-8-21(9-11-22)31-23-24(26(36)25(23)35)34-40(38,39)15-19-6-4-3-5-7-19/h3-7,20-22,31,34H,8-18H2,1-2H3,(H2,32,33,37)/t20?,21?,22?,28-,29-,30?/m1/s1.
What are the key properties of 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[(3R,5R)-3,5-dimethyl-1-adamantyl]urea?
1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[(3R,5R)-3,5-dimethyl-1-adamantyl]urea has a molecular weight of 568.74 g/mol, XLogP of 4.00, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[(3R,5R)-3,5-dimethyl-1-adamantyl]urea is sourced from PubChem (CID 176900384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).