tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate

C43H59N5O8 — CID 18791494

About tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate

tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate (PubChem CID 18791494) has the molecular formula C43H59N5O8 and a molecular weight of 773.97 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
• PubChem CID: 18791494
• Molecular Formula: C43H59N5O8
• Molecular Weight: 773.97 g/mol
• Exact Mass: 773.44
• IUPAC Name: tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
• SMILES: COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCCN(C)CC2)ccc1NC(=O)c1ccccc1OCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C43H59N5O8/c1-31-18-21-35(38(29-31)55-27-12-8-9-17-39(49)48-24-14-23-46(5)25-26-48)47(6)41(51)32-19-20-34(37(30-32)53-7)45-40(50)33-15-10-11-16-36(33)54-28-13-22-44-42(52)56-43(2,3)4/h10-11,15-16,18-21,29-30H,8-9,12-14,17,22-28H2,1-7H3,(H,44,52)(H,45,50)
• InChIKey: KSBKWPXKRHNDGR-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 138.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.97
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-methoxy-4-[methyl-[4-methyl-2-[6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate (CID 18791494) is tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCCN(C)CC2)ccc1NC(=O)c1ccccc1OCCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate?

The InChIKey is KSBKWPXKRHNDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59N5O8/c1-31-18-21-35(38(29-31)55-27-12-8-9-17-39(49)48-24-14-23-46(5)25-26-48)47(6)41(51)32-19-20-34(37(30-32)53-7)45-40(50)33-15-10-11-16-36(33)54-28-13-22-44-42(52)56-43(2,3)4/h10-11,15-16,18-21,29-30H,8-9,12-14,17,22-28H2,1-7H3,(H,44,52)(H,45,50).

What are the key properties of tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate?

tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate has a molecular weight of 773.97 g/mol, XLogP of 6.93, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate is sourced from PubChem (CID 18791494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).