tert-butyl N-[4-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]diazinan-1-yl]-4-oxobutyl]carbamate

C31H41N7O4 — CID 59849236

About tert-butyl N-[4-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]diazinan-1-yl]-4-oxobutyl]carbamate

tert-butyl N-[4-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]diazinan-1-yl]-4-oxobutyl]carbamate (PubChem CID 59849236) has the molecular formula C31H41N7O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]diazinan-1-yl]-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]diazinan-1-yl]-4-oxobutyl]carbamate
• PubChem CID: 59849236
• Molecular Formula: C31H41N7O4
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.32
• IUPAC Name: tert-butyl N-[4-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]diazinan-1-yl]-4-oxobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCC(=O)N1CCCCN1C(=O)c1ccc(CN(Cc2ccccn2)Cc2ncc[nH]2)cc1
• InChI: InChI=1S/C31H41N7O4/c1-31(2,3)42-30(41)35-16-8-10-28(39)37-19-6-7-20-38(37)29(40)25-13-11-24(12-14-25)21-36(23-27-33-17-18-34-27)22-26-9-4-5-15-32-26/h4-5,9,11-15,17-18H,6-8,10,16,19-23H2,1-3H3,(H,33,34)(H,35,41)
• InChIKey: VFJCKZRTZYLLQA-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 123.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[4-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]diazinan-1-yl]-4-oxobutyl]carbamate?

The IUPAC name of tert-butyl N-[4-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]diazinan-1-yl]-4-oxobutyl]carbamate (CID 59849236) is tert-butyl N-[4-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]diazinan-1-yl]-4-oxobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]diazinan-1-yl]-4-oxobutyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]diazinan-1-yl]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)N1CCCCN1C(=O)c1ccc(CN(Cc2ccccn2)Cc2ncc[nH]2)cc1.

What is the InChIKey of tert-butyl N-[4-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]diazinan-1-yl]-4-oxobutyl]carbamate?

The InChIKey is VFJCKZRTZYLLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O4/c1-31(2,3)42-30(41)35-16-8-10-28(39)37-19-6-7-20-38(37)29(40)25-13-11-24(12-14-25)21-36(23-27-33-17-18-34-27)22-26-9-4-5-15-32-26/h4-5,9,11-15,17-18H,6-8,10,16,19-23H2,1-3H3,(H,33,34)(H,35,41).

What are the key properties of tert-butyl N-[4-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]diazinan-1-yl]-4-oxobutyl]carbamate?

tert-butyl N-[4-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]diazinan-1-yl]-4-oxobutyl]carbamate has a molecular weight of 575.71 g/mol, XLogP of 4.29, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]diazinan-1-yl]-4-oxobutyl]carbamate is sourced from PubChem (CID 59849236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).