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

C41H55N5O7 — CID 18791635

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

tert-butyl N-[3-[2-[[4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate (PubChem CID 18791635) has the molecular formula C41H55N5O7 and a molecular weight of 729.92 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[[4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
• PubChem CID: 18791635
• Molecular Formula: C41H55N5O7
• Molecular Weight: 729.92 g/mol
• Exact Mass: 729.41
• IUPAC Name: tert-butyl N-[3-[2-[[4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
• SMILES: Cc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccccc3OCCCNC(=O)OC(C)(C)C)cc2)c(OCCCCCC(=O)N2CCN(C)CC2)c1
• InChI: InChI=1S/C41H55N5O7/c1-30-16-21-34(36(29-30)52-27-11-7-8-15-37(47)46-25-23-44(5)24-26-46)45(6)39(49)31-17-19-32(20-18-31)43-38(48)33-13-9-10-14-35(33)51-28-12-22-42-40(50)53-41(2,3)4/h9-10,13-14,16-21,29H,7-8,11-12,15,22-28H2,1-6H3,(H,42,50)(H,43,48)
• InChIKey: DCAZWBFGOGQRLV-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 129.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.92
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of tert-butyl N-[3-[2-[[4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate (CID 18791635) is tert-butyl N-[3-[2-[[4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-[2-[[4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate is Cc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccccc3OCCCNC(=O)OC(C)(C)C)cc2)c(OCCCCCC(=O)N2CCN(C)CC2)c1.

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

The InChIKey is DCAZWBFGOGQRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N5O7/c1-30-16-21-34(36(29-30)52-27-11-7-8-15-37(47)46-25-23-44(5)24-26-46)45(6)39(49)31-17-19-32(20-18-31)43-38(48)33-13-9-10-14-35(33)51-28-12-22-42-40(50)53-41(2,3)4/h9-10,13-14,16-21,29H,7-8,11-12,15,22-28H2,1-6H3,(H,42,50)(H,43,48).

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

tert-butyl N-[3-[2-[[4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate has a molecular weight of 729.92 g/mol, XLogP of 6.53, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[[4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate is sourced from PubChem (CID 18791635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).