tert-butyl N-[3-[2-[2-[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate

C39H61N5O10S — CID 25205540

About tert-butyl N-[3-[2-[2-[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate

tert-butyl N-[3-[2-[2-[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate (PubChem CID 25205540) has the molecular formula C39H61N5O10S and a molecular weight of 792.01 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[2-[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[2-[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate
• PubChem CID: 25205540
• Molecular Formula: C39H61N5O10S
• Molecular Weight: 792.01 g/mol
• Exact Mass: 791.41
• IUPAC Name: tert-butyl N-[3-[2-[2-[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(CCCOCCOCCOCCCNC(=O)OC(C)(C)C)Cc2ccc(C3=NCCN3)cc2)c(C)c1
• InChI: InChI=1S/C39H61N5O10S/c1-30-26-34(49-7)27-31(2)36(30)55(47,48)43(6)18-21-53-29-35(45)44(28-32-10-12-33(13-11-32)37-40-15-16-41-37)17-9-20-51-23-25-52-24-22-50-19-8-14-42-38(46)54-39(3,4)5/h10-13,26-27H,8-9,14-25,28-29H2,1-7H3,(H,40,41)(H,42,46)
• InChIKey: MOZXAGCEACFDTD-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 166.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.01
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[3-[2-[2-[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[2-[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate (CID 25205540) is tert-butyl N-[3-[2-[2-[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[2-[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[2-[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(CCCOCCOCCOCCCNC(=O)OC(C)(C)C)Cc2ccc(C3=NCCN3)cc2)c(C)c1.

What is the InChIKey of tert-butyl N-[3-[2-[2-[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate?

The InChIKey is MOZXAGCEACFDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61N5O10S/c1-30-26-34(49-7)27-31(2)36(30)55(47,48)43(6)18-21-53-29-35(45)44(28-32-10-12-33(13-11-32)37-40-15-16-41-37)17-9-20-51-23-25-52-24-22-50-19-8-14-42-38(46)54-39(3,4)5/h10-13,26-27H,8-9,14-25,28-29H2,1-7H3,(H,40,41)(H,42,46).

What are the key properties of tert-butyl N-[3-[2-[2-[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate?

tert-butyl N-[3-[2-[2-[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate has a molecular weight of 792.01 g/mol, XLogP of 3.68, 25 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[2-[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate is sourced from PubChem (CID 25205540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).