tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate

C33H57N9O6 — CID 90317962

About tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate (PubChem CID 90317962) has the molecular formula C33H57N9O6 and a molecular weight of 675.88 g/mol. Its IUPAC name is tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
• PubChem CID: 90317962
• Molecular Formula: C33H57N9O6
• Molecular Weight: 675.88 g/mol
• Exact Mass: 675.44
• IUPAC Name: tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCN(c2nc(N3CCCN(C(=O)OC(C)(C)C)CC3)nc(N3CCCN(C(=O)OC(C)(C)C)CC3)n2)CC1
• InChI: InChI=1S/C33H57N9O6/c1-31(2,3)46-28(43)40-16-10-13-37(19-22-40)25-34-26(38-14-11-17-41(23-20-38)29(44)47-32(4,5)6)36-27(35-25)39-15-12-18-42(24-21-39)30(45)48-33(7,8)9/h10-24H2,1-9H3
• InChIKey: AVXSOIZMCDOIEK-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 137.01 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.88
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate?

The IUPAC name of tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate (CID 90317962) is tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2nc(N3CCCN(C(=O)OC(C)(C)C)CC3)nc(N3CCCN(C(=O)OC(C)(C)C)CC3)n2)CC1.

What is the InChIKey of tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate?

The InChIKey is AVXSOIZMCDOIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57N9O6/c1-31(2,3)46-28(43)40-16-10-13-37(19-22-40)25-34-26(38-14-11-17-41(23-20-38)29(44)47-32(4,5)6)36-27(35-25)39-15-12-18-42(24-21-39)30(45)48-33(7,8)9/h10-24H2,1-9H3.

What are the key properties of tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate?

tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 675.88 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 90317962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).