tert-butyl N-[[4-[[3-[3-[5-[(benzylamino)-methylidene-oxo-λ6-sulfanyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate

C45H53N7O6S — CID 137022278

About tert-butyl N-[[4-[[3-[3-[5-[(benzylamino)-methylidene-oxo-λ6-sulfanyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[3-[3-[5-[(benzylamino)-methylidene-oxo-λ6-sulfanyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 137022278) has the molecular formula C45H53N7O6S and a molecular weight of 820.03 g/mol. Its IUPAC name is tert-butyl N-[[4-[[3-[3-[5-[(benzylamino)-methylidene-oxo-λ6-sulfanyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[3-[3-[5-[(benzylamino)-methylidene-oxo-λ6-sulfanyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
• PubChem CID: 137022278
• Molecular Formula: C45H53N7O6S
• Molecular Weight: 820.03 g/mol
• Exact Mass: 819.38
• IUPAC Name: tert-butyl N-[[4-[[3-[3-[5-[(benzylamino)-methylidene-oxo-λ6-sulfanyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
• SMILES: C=S(=O)(NCc1ccccc1)c1ccc(C)c(-c2cccc(CC(NC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(-c4n[nH]c(=O)[nH]4)cc3)c2)c1
• InChI: InChI=1S/C45H53N7O6S/c1-29-14-23-37(59(5,57)47-28-30-10-7-6-8-11-30)26-38(29)35-13-9-12-32(24-35)25-39(42(54)48-36-21-19-33(20-22-36)40-50-43(55)52-51-40)49-41(53)34-17-15-31(16-18-34)27-46-44(56)58-45(2,3)4/h6-14,19-24,26,31,34,39H,5,15-18,25,27-28H2,1-4H3,(H,46,56)(H,47,57)(H,48,54)(H,49,53)(H2,50,51,52,55)
• InChIKey: TZBBZYXULRTURR-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 187.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.03
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[3-[3-[5-[(benzylamino)-methylidene-oxo-λ6-sulfanyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[3-[3-[5-[(benzylamino)-methylidene-oxo-λ6-sulfanyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (CID 137022278) is tert-butyl N-[[4-[[3-[3-[5-[(benzylamino)-methylidene-oxo-λ6-sulfanyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[3-[3-[5-[(benzylamino)-methylidene-oxo-λ6-sulfanyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[3-[3-[5-[(benzylamino)-methylidene-oxo-λ6-sulfanyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is C=S(=O)(NCc1ccccc1)c1ccc(C)c(-c2cccc(CC(NC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(-c4n[nH]c(=O)[nH]4)cc3)c2)c1.

What is the InChIKey of tert-butyl N-[[4-[[3-[3-[5-[(benzylamino)-methylidene-oxo-λ6-sulfanyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?

The InChIKey is TZBBZYXULRTURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N7O6S/c1-29-14-23-37(59(5,57)47-28-30-10-7-6-8-11-30)26-38(29)35-13-9-12-32(24-35)25-39(42(54)48-36-21-19-33(20-22-36)40-50-43(55)52-51-40)49-41(53)34-17-15-31(16-18-34)27-46-44(56)58-45(2,3)4/h6-14,19-24,26,31,34,39H,5,15-18,25,27-28H2,1-4H3,(H,46,56)(H,47,57)(H,48,54)(H,49,53)(H2,50,51,52,55).

What are the key properties of tert-butyl N-[[4-[[3-[3-[5-[(benzylamino)-methylidene-oxo-λ6-sulfanyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?

tert-butyl N-[[4-[[3-[3-[5-[(benzylamino)-methylidene-oxo-λ6-sulfanyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 820.03 g/mol, XLogP of 6.52, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[3-[3-[5-[(benzylamino)-methylidene-oxo-λ6-sulfanyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 137022278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).