[4-[(2R)-2-aminopropyl]imidazole-1-carbonyl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate

C14H20N6O3 — CID 123728751

IUPAC[4-[(2R)-2-aminopropyl]imidazole-1-carbonyl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate
SMILESC[C@@H](N)Cc1cn(C(=O)OC(=O)n2cnc(C[C@@H](C)N)c2)cn1
InChIInChI=1S/C14H20N6O3/c1-9(15)3-11-5-19(7-17-11)13(21)23-14(22)20-6-12(18-8-20)4-10(2)16/h5-10H,3-4,15-16H2,1-2H3/t9-,10-/m1/s1
InChIKeyIKNJMRRUFOFTMR-NXEZZACHSA-N
MW320.35 g/mol
LogP0.51
Rot. Bonds4

About [4-[(2R)-2-aminopropyl]imidazole-1-carbonyl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate

[4-[(2R)-2-aminopropyl]imidazole-1-carbonyl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate (PubChem CID 123728751) has the molecular formula C14H20N6O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is [4-[(2R)-2-aminopropyl]imidazole-1-carbonyl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate.

Molecular Properties

Compound Name[4-[(2R)-2-aminopropyl]imidazole-1-carbonyl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate
PubChem CID123728751
Molecular FormulaC14H20N6O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Name[4-[(2R)-2-aminopropyl]imidazole-1-carbonyl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate
SMILESC[C@@H](N)Cc1cn(C(=O)OC(=O)n2cnc(C[C@@H](C)N)c2)cn1
InChIInChI=1S/C14H20N6O3/c1-9(15)3-11-5-19(7-17-11)13(21)23-14(22)20-6-12(18-8-20)4-10(2)16/h5-10H,3-4,15-16H2,1-2H3/t9-,10-/m1/s1
InChIKeyIKNJMRRUFOFTMR-NXEZZACHSA-N
XLogP0.51
TPSA131.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-aminopropyl]imidazole-1-carbonyl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate?
The IUPAC name of [4-[(2R)-2-aminopropyl]imidazole-1-carbonyl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate (CID 123728751) is [4-[(2R)-2-aminopropyl]imidazole-1-carbonyl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate.
What is the SMILES notation for [4-[(2R)-2-aminopropyl]imidazole-1-carbonyl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate?
The canonical SMILES for [4-[(2R)-2-aminopropyl]imidazole-1-carbonyl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate is C[C@@H](N)Cc1cn(C(=O)OC(=O)n2cnc(C[C@@H](C)N)c2)cn1.
What is the InChIKey of [4-[(2R)-2-aminopropyl]imidazole-1-carbonyl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate?
The InChIKey is IKNJMRRUFOFTMR-NXEZZACHSA-N. The full InChI is InChI=1S/C14H20N6O3/c1-9(15)3-11-5-19(7-17-11)13(21)23-14(22)20-6-12(18-8-20)4-10(2)16/h5-10H,3-4,15-16H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of [4-[(2R)-2-aminopropyl]imidazole-1-carbonyl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate?
[4-[(2R)-2-aminopropyl]imidazole-1-carbonyl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-aminopropyl]imidazole-1-carbonyl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate is sourced from PubChem (CID 123728751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).