tert-butyl N-[2-[[3-[[2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)ethyl]sulfamoyl]benzoyl]amino]ethyl]carbamate

C31H36N6O7S2 — CID 174050310

IUPACtert-butyl N-[2-[[3-[[2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)ethyl]sulfamoyl]benzoyl]amino]ethyl]carbamate
SMILESCOc1ccc2nc(C(Cc3cccc(C(N)=NO)c3)NS(=O)(=O)c3cccc(C(=O)NCCNC(=O)OC(C)(C)C)c3)sc2c1
InChIInChI=1S/C31H36N6O7S2/c1-31(2,3)44-30(39)34-14-13-33-28(38)21-9-6-10-23(17-21)46(41,42)37-25(16-19-7-5-8-20(15-19)27(32)36-40)29-35-24-12-11-22(43-4)18-26(24)45-29/h5-12,15,17-18,25,37,40H,13-14,16H2,1-4H3,(H2,32,36)(H,33,38)(H,34,39)
InChIKeyLPJRDDLCTYTORN-UHFFFAOYSA-N
MW668.80 g/mol
LogP3.92
Rot. Bonds12

About tert-butyl N-[2-[[3-[[2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)ethyl]sulfamoyl]benzoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[3-[[2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)ethyl]sulfamoyl]benzoyl]amino]ethyl]carbamate (PubChem CID 174050310) has the molecular formula C31H36N6O7S2 and a molecular weight of 668.80 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[[2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)ethyl]sulfamoyl]benzoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-[[2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)ethyl]sulfamoyl]benzoyl]amino]ethyl]carbamate
PubChem CID174050310
Molecular FormulaC31H36N6O7S2
Molecular Weight668.80 g/mol
Exact Mass668.21
IUPAC Nametert-butyl N-[2-[[3-[[2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)ethyl]sulfamoyl]benzoyl]amino]ethyl]carbamate
SMILESCOc1ccc2nc(C(Cc3cccc(C(N)=NO)c3)NS(=O)(=O)c3cccc(C(=O)NCCNC(=O)OC(C)(C)C)c3)sc2c1
InChIInChI=1S/C31H36N6O7S2/c1-31(2,3)44-30(39)34-14-13-33-28(38)21-9-6-10-23(17-21)46(41,42)37-25(16-19-7-5-8-20(15-19)27(32)36-40)29-35-24-12-11-22(43-4)18-26(24)45-29/h5-12,15,17-18,25,37,40H,13-14,16H2,1-4H3,(H2,32,36)(H,33,38)(H,34,39)
InChIKeyLPJRDDLCTYTORN-UHFFFAOYSA-N
XLogP3.92
TPSA194.33 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.80
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[[2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)ethyl]sulfamoyl]benzoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-[[2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)ethyl]sulfamoyl]benzoyl]amino]ethyl]carbamate (CID 174050310) is tert-butyl N-[2-[[3-[[2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)ethyl]sulfamoyl]benzoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[[2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)ethyl]sulfamoyl]benzoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[[2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)ethyl]sulfamoyl]benzoyl]amino]ethyl]carbamate is COc1ccc2nc(C(Cc3cccc(C(N)=NO)c3)NS(=O)(=O)c3cccc(C(=O)NCCNC(=O)OC(C)(C)C)c3)sc2c1.
What is the InChIKey of tert-butyl N-[2-[[3-[[2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)ethyl]sulfamoyl]benzoyl]amino]ethyl]carbamate?
The InChIKey is LPJRDDLCTYTORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O7S2/c1-31(2,3)44-30(39)34-14-13-33-28(38)21-9-6-10-23(17-21)46(41,42)37-25(16-19-7-5-8-20(15-19)27(32)36-40)29-35-24-12-11-22(43-4)18-26(24)45-29/h5-12,15,17-18,25,37,40H,13-14,16H2,1-4H3,(H2,32,36)(H,33,38)(H,34,39).
What are the key properties of tert-butyl N-[2-[[3-[[2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)ethyl]sulfamoyl]benzoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[3-[[2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)ethyl]sulfamoyl]benzoyl]amino]ethyl]carbamate has a molecular weight of 668.80 g/mol, XLogP of 3.92, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[[2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)ethyl]sulfamoyl]benzoyl]amino]ethyl]carbamate is sourced from PubChem (CID 174050310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).