tert-butyl 5-[2-amino-3-[2-[2-(dimethylamino)-2-oxoethoxy]ethylamino]-3-oxopropyl]imidazole-1-carboxylate

C17H29N5O5 — CID 129095555

About tert-butyl 5-[2-amino-3-[2-[2-(dimethylamino)-2-oxoethoxy]ethylamino]-3-oxopropyl]imidazole-1-carboxylate

tert-butyl 5-[2-amino-3-[2-[2-(dimethylamino)-2-oxoethoxy]ethylamino]-3-oxopropyl]imidazole-1-carboxylate (PubChem CID 129095555) has the molecular formula C17H29N5O5 and a molecular weight of 383.45 g/mol. Its IUPAC name is tert-butyl 5-[2-amino-3-[2-[2-(dimethylamino)-2-oxoethoxy]ethylamino]-3-oxopropyl]imidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[2-amino-3-[2-[2-(dimethylamino)-2-oxoethoxy]ethylamino]-3-oxopropyl]imidazole-1-carboxylate
• PubChem CID: 129095555
• Molecular Formula: C17H29N5O5
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.22
• IUPAC Name: tert-butyl 5-[2-amino-3-[2-[2-(dimethylamino)-2-oxoethoxy]ethylamino]-3-oxopropyl]imidazole-1-carboxylate
• SMILES: CN(C)C(=O)COCCNC(=O)C(N)Cc1cncn1C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H29N5O5/c1-17(2,3)27-16(25)22-11-19-9-12(22)8-13(18)15(24)20-6-7-26-10-14(23)21(4)5/h9,11,13H,6-8,10,18H2,1-5H3,(H,20,24)
• InChIKey: SZBGJMZZWMKYSN-UHFFFAOYSA-N
• XLogP: -0.24
• TPSA: 128.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	-0.24
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 5-[2-amino-3-[2-[2-(dimethylamino)-2-oxoethoxy]ethylamino]-3-oxopropyl]imidazole-1-carboxylate?

The IUPAC name of tert-butyl 5-[2-amino-3-[2-[2-(dimethylamino)-2-oxoethoxy]ethylamino]-3-oxopropyl]imidazole-1-carboxylate (CID 129095555) is tert-butyl 5-[2-amino-3-[2-[2-(dimethylamino)-2-oxoethoxy]ethylamino]-3-oxopropyl]imidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[2-amino-3-[2-[2-(dimethylamino)-2-oxoethoxy]ethylamino]-3-oxopropyl]imidazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[2-amino-3-[2-[2-(dimethylamino)-2-oxoethoxy]ethylamino]-3-oxopropyl]imidazole-1-carboxylate is CN(C)C(=O)COCCNC(=O)C(N)Cc1cncn1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 5-[2-amino-3-[2-[2-(dimethylamino)-2-oxoethoxy]ethylamino]-3-oxopropyl]imidazole-1-carboxylate?

The InChIKey is SZBGJMZZWMKYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O5/c1-17(2,3)27-16(25)22-11-19-9-12(22)8-13(18)15(24)20-6-7-26-10-14(23)21(4)5/h9,11,13H,6-8,10,18H2,1-5H3,(H,20,24).

What are the key properties of tert-butyl 5-[2-amino-3-[2-[2-(dimethylamino)-2-oxoethoxy]ethylamino]-3-oxopropyl]imidazole-1-carboxylate?

tert-butyl 5-[2-amino-3-[2-[2-(dimethylamino)-2-oxoethoxy]ethylamino]-3-oxopropyl]imidazole-1-carboxylate has a molecular weight of 383.45 g/mol, XLogP of -0.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[2-amino-3-[2-[2-(dimethylamino)-2-oxoethoxy]ethylamino]-3-oxopropyl]imidazole-1-carboxylate is sourced from PubChem (CID 129095555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).