tert-butyl N-[4-[[3-[[1-(1,3-benzothiazol-2-yl)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]sulfamoyl]phenyl]carbamoyl]cyclohexyl]carbamate

C34H40N6O6S2 — CID 174059557

About tert-butyl N-[4-[[3-[[1-(1,3-benzothiazol-2-yl)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]sulfamoyl]phenyl]carbamoyl]cyclohexyl]carbamate

tert-butyl N-[4-[[3-[[1-(1,3-benzothiazol-2-yl)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]sulfamoyl]phenyl]carbamoyl]cyclohexyl]carbamate (PubChem CID 174059557) has the molecular formula C34H40N6O6S2 and a molecular weight of 692.86 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[[1-(1,3-benzothiazol-2-yl)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]sulfamoyl]phenyl]carbamoyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[3-[[1-(1,3-benzothiazol-2-yl)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]sulfamoyl]phenyl]carbamoyl]cyclohexyl]carbamate
• PubChem CID: 174059557
• Molecular Formula: C34H40N6O6S2
• Molecular Weight: 692.86 g/mol
• Exact Mass: 692.25
• IUPAC Name: tert-butyl N-[4-[[3-[[1-(1,3-benzothiazol-2-yl)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]sulfamoyl]phenyl]carbamoyl]cyclohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCC(C(=O)Nc2cccc(S(=O)(=O)NC(Cc3cccc(C(N)=NO)c3)c3nc4ccccc4s3)c2)CC1
• InChI: InChI=1S/C34H40N6O6S2/c1-34(2,3)46-33(42)37-24-16-14-22(15-17-24)31(41)36-25-10-7-11-26(20-25)48(44,45)40-28(32-38-27-12-4-5-13-29(27)47-32)19-21-8-6-9-23(18-21)30(35)39-43/h4-13,18,20,22,24,28,40,43H,14-17,19H2,1-3H3,(H2,35,39)(H,36,41)(H,37,42)
• InChIKey: CYQRWTCUVHNOGQ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 185.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.86
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-[[1-(1,3-benzothiazol-2-yl)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]sulfamoyl]phenyl]carbamoyl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[3-[[1-(1,3-benzothiazol-2-yl)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]sulfamoyl]phenyl]carbamoyl]cyclohexyl]carbamate (CID 174059557) is tert-butyl N-[4-[[3-[[1-(1,3-benzothiazol-2-yl)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]sulfamoyl]phenyl]carbamoyl]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[3-[[1-(1,3-benzothiazol-2-yl)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]sulfamoyl]phenyl]carbamoyl]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[3-[[1-(1,3-benzothiazol-2-yl)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]sulfamoyl]phenyl]carbamoyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(C(=O)Nc2cccc(S(=O)(=O)NC(Cc3cccc(C(N)=NO)c3)c3nc4ccccc4s3)c2)CC1.

What is the InChIKey of tert-butyl N-[4-[[3-[[1-(1,3-benzothiazol-2-yl)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]sulfamoyl]phenyl]carbamoyl]cyclohexyl]carbamate?

The InChIKey is CYQRWTCUVHNOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O6S2/c1-34(2,3)46-33(42)37-24-16-14-22(15-17-24)31(41)36-25-10-7-11-26(20-25)48(44,45)40-28(32-38-27-12-4-5-13-29(27)47-32)19-21-8-6-9-23(18-21)30(35)39-43/h4-13,18,20,22,24,28,40,43H,14-17,19H2,1-3H3,(H2,35,39)(H,36,41)(H,37,42).

What are the key properties of tert-butyl N-[4-[[3-[[1-(1,3-benzothiazol-2-yl)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]sulfamoyl]phenyl]carbamoyl]cyclohexyl]carbamate?

tert-butyl N-[4-[[3-[[1-(1,3-benzothiazol-2-yl)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]sulfamoyl]phenyl]carbamoyl]cyclohexyl]carbamate has a molecular weight of 692.86 g/mol, XLogP of 5.68, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[3-[[1-(1,3-benzothiazol-2-yl)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]sulfamoyl]phenyl]carbamoyl]cyclohexyl]carbamate is sourced from PubChem (CID 174059557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).