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

C17H29N5O5 — CID 129095555

IUPACtert-butyl 5-[2-amino-3-[2-[2-(dimethylamino)-2-oxoethoxy]ethylamino]-3-oxopropyl]imidazole-1-carboxylate
SMILESCN(C)C(=O)COCCNC(=O)C(N)Cc1cncn1C(=O)OC(C)(C)C
InChIInChI=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)
InChIKeySZBGJMZZWMKYSN-UHFFFAOYSA-N
MW383.45 g/mol
LogP-0.24
Rot. Bonds8

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 Nametert-butyl 5-[2-amino-3-[2-[2-(dimethylamino)-2-oxoethoxy]ethylamino]-3-oxopropyl]imidazole-1-carboxylate
PubChem CID129095555
Molecular FormulaC17H29N5O5
Molecular Weight383.45 g/mol
Exact Mass383.22
IUPAC Nametert-butyl 5-[2-amino-3-[2-[2-(dimethylamino)-2-oxoethoxy]ethylamino]-3-oxopropyl]imidazole-1-carboxylate
SMILESCN(C)C(=O)COCCNC(=O)C(N)Cc1cncn1C(=O)OC(C)(C)C
InChIInChI=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)
InChIKeySZBGJMZZWMKYSN-UHFFFAOYSA-N
XLogP-0.24
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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).