propan-2-yl N-[5-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-bicyclo[3.2.2]nonanyl]carbamate

C34H45N5O5S2 — CID 155429025

About propan-2-yl N-[5-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-bicyclo[3.2.2]nonanyl]carbamate

propan-2-yl N-[5-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-bicyclo[3.2.2]nonanyl]carbamate (PubChem CID 155429025) has the molecular formula C34H45N5O5S2 and a molecular weight of 667.90 g/mol. Its IUPAC name is propan-2-yl N-[5-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-bicyclo[3.2.2]nonanyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[5-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-bicyclo[3.2.2]nonanyl]carbamate
• PubChem CID: 155429025
• Molecular Formula: C34H45N5O5S2
• Molecular Weight: 667.90 g/mol
• Exact Mass: 667.29
• IUPAC Name: propan-2-yl N-[5-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-bicyclo[3.2.2]nonanyl]carbamate
• SMILES: CC(C)OC(=O)NC1CCC2(c3ncc(-c4ccc(NC(=O)NCc5ccccc5)cc4S(=O)(=O)NC(C)(C)C)s3)CCC1CC2
• InChI: InChI=1S/C34H45N5O5S2/c1-22(2)44-32(41)38-27-15-18-34(16-13-24(27)14-17-34)30-35-21-28(45-30)26-12-11-25(19-29(26)46(42,43)39-33(3,4)5)37-31(40)36-20-23-9-7-6-8-10-23/h6-12,19,21-22,24,27,39H,13-18,20H2,1-5H3,(H,38,41)(H2,36,37,40)
• InChIKey: QVKKRIZRQMQSQJ-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 138.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.90
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[5-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-bicyclo[3.2.2]nonanyl]carbamate?

The IUPAC name of propan-2-yl N-[5-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-bicyclo[3.2.2]nonanyl]carbamate (CID 155429025) is propan-2-yl N-[5-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-bicyclo[3.2.2]nonanyl]carbamate.

What is the SMILES notation for propan-2-yl N-[5-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-bicyclo[3.2.2]nonanyl]carbamate?

The canonical SMILES for propan-2-yl N-[5-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-bicyclo[3.2.2]nonanyl]carbamate is CC(C)OC(=O)NC1CCC2(c3ncc(-c4ccc(NC(=O)NCc5ccccc5)cc4S(=O)(=O)NC(C)(C)C)s3)CCC1CC2.

What is the InChIKey of propan-2-yl N-[5-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-bicyclo[3.2.2]nonanyl]carbamate?

The InChIKey is QVKKRIZRQMQSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O5S2/c1-22(2)44-32(41)38-27-15-18-34(16-13-24(27)14-17-34)30-35-21-28(45-30)26-12-11-25(19-29(26)46(42,43)39-33(3,4)5)37-31(40)36-20-23-9-7-6-8-10-23/h6-12,19,21-22,24,27,39H,13-18,20H2,1-5H3,(H,38,41)(H2,36,37,40).

What are the key properties of propan-2-yl N-[5-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-bicyclo[3.2.2]nonanyl]carbamate?

propan-2-yl N-[5-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-bicyclo[3.2.2]nonanyl]carbamate has a molecular weight of 667.90 g/mol, XLogP of 6.93, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[5-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-bicyclo[3.2.2]nonanyl]carbamate is sourced from PubChem (CID 155429025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).