tert-butyl N-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]phenyl]methyl]carbamate

C29H37N5O6 — CID 172604082

About tert-butyl N-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]phenyl]methyl]carbamate (PubChem CID 172604082) has the molecular formula C29H37N5O6 and a molecular weight of 551.64 g/mol. Its IUPAC name is tert-butyl N-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]phenyl]methyl]carbamate
• PubChem CID: 172604082
• Molecular Formula: C29H37N5O6
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.27
• IUPAC Name: tert-butyl N-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]phenyl]methyl]carbamate
• SMILES: COc1ccc(C(=O)N2CCN(Cc3ccc(CNC(=O)OC(C)(C)C)cc3)CC2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C29H37N5O6/c1-29(2,3)40-28(38)30-18-20-5-7-21(8-6-20)19-32-13-15-33(16-14-32)26(36)22-9-10-24(39-4)23(17-22)34-12-11-25(35)31-27(34)37/h5-10,17H,11-16,18-19H2,1-4H3,(H,30,38)(H,31,35,37)
• InChIKey: KEBKSHICMHZEDJ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 120.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]phenyl]methyl]carbamate (CID 172604082) is tert-butyl N-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]phenyl]methyl]carbamate is COc1ccc(C(=O)N2CCN(Cc3ccc(CNC(=O)OC(C)(C)C)cc3)CC2)cc1N1CCC(=O)NC1=O.

What is the InChIKey of tert-butyl N-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]phenyl]methyl]carbamate?

The InChIKey is KEBKSHICMHZEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O6/c1-29(2,3)40-28(38)30-18-20-5-7-21(8-6-20)19-32-13-15-33(16-14-32)26(36)22-9-10-24(39-4)23(17-22)34-12-11-25(35)31-27(34)37/h5-10,17H,11-16,18-19H2,1-4H3,(H,30,38)(H,31,35,37).

What are the key properties of tert-butyl N-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]phenyl]methyl]carbamate?

tert-butyl N-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]phenyl]methyl]carbamate has a molecular weight of 551.64 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 172604082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).