tert-butyl N-[[(5S)-5-(benzylcarbamoylamino)-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate

C28H36N6O6S — CID 69407277

About tert-butyl N-[[(5S)-5-(benzylcarbamoylamino)-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate

tert-butyl N-[[(5S)-5-(benzylcarbamoylamino)-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate (PubChem CID 69407277) has the molecular formula C28H36N6O6S and a molecular weight of 584.70 g/mol. Its IUPAC name is tert-butyl N-[[(5S)-5-(benzylcarbamoylamino)-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(5S)-5-(benzylcarbamoylamino)-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate
• PubChem CID: 69407277
• Molecular Formula: C28H36N6O6S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.24
• IUPAC Name: tert-butyl N-[[(5S)-5-(benzylcarbamoylamino)-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate
• SMILES: CC(C)(C)OC(=O)NS(=O)(=O)NCCCC[C@H](NC(=O)NCc1ccccc1)C(=O)Nc1cccc2cccnc12
• InChI: InChI=1S/C28H36N6O6S/c1-28(2,3)40-27(37)34-41(38,39)31-18-8-7-15-23(33-26(36)30-19-20-11-5-4-6-12-20)25(35)32-22-16-9-13-21-14-10-17-29-24(21)22/h4-6,9-14,16-17,23,31H,7-8,15,18-19H2,1-3H3,(H,32,35)(H,34,37)(H2,30,33,36)/t23-/m0/s1
• InChIKey: KFDSARDIHOMOSG-QHCPKHFHSA-N
• XLogP: 3.57
• TPSA: 167.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(5S)-5-(benzylcarbamoylamino)-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate?

The IUPAC name of tert-butyl N-[[(5S)-5-(benzylcarbamoylamino)-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate (CID 69407277) is tert-butyl N-[[(5S)-5-(benzylcarbamoylamino)-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(5S)-5-(benzylcarbamoylamino)-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate?

The canonical SMILES for tert-butyl N-[[(5S)-5-(benzylcarbamoylamino)-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate is CC(C)(C)OC(=O)NS(=O)(=O)NCCCC[C@H](NC(=O)NCc1ccccc1)C(=O)Nc1cccc2cccnc12.

What is the InChIKey of tert-butyl N-[[(5S)-5-(benzylcarbamoylamino)-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate?

The InChIKey is KFDSARDIHOMOSG-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H36N6O6S/c1-28(2,3)40-27(37)34-41(38,39)31-18-8-7-15-23(33-26(36)30-19-20-11-5-4-6-12-20)25(35)32-22-16-9-13-21-14-10-17-29-24(21)22/h4-6,9-14,16-17,23,31H,7-8,15,18-19H2,1-3H3,(H,32,35)(H,34,37)(H2,30,33,36)/t23-/m0/s1.

What are the key properties of tert-butyl N-[[(5S)-5-(benzylcarbamoylamino)-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate?

tert-butyl N-[[(5S)-5-(benzylcarbamoylamino)-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate has a molecular weight of 584.70 g/mol, XLogP of 3.57, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(5S)-5-(benzylcarbamoylamino)-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate is sourced from PubChem (CID 69407277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).