[5-[5-[N-(aminomethylidene)-N'-benzoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate

C24H30N4O5 — CID 166530924

IUPAC[5-[5-[N-(aminomethylidene)-N'-benzoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOCC1CCC(c2ccc(C(=N/C(=O)c3ccccc3)/N=C/N)[nH]2)O1
InChIInChI=1S/C24H30N4O5/c1-24(2,3)23(30)32-15-31-13-17-9-12-20(33-17)18-10-11-19(27-18)21(26-14-25)28-22(29)16-7-5-4-6-8-16/h4-8,10-11,14,17,20,27H,9,12-13,15H2,1-3H3,(H2,25,26,28,29)
InChIKeyIIJLMUNMSKCSPP-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.37
Rot. Bonds7

About [5-[5-[N-(aminomethylidene)-N'-benzoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate

[5-[5-[N-(aminomethylidene)-N'-benzoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate (PubChem CID 166530924) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is [5-[5-[N-(aminomethylidene)-N'-benzoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-[5-[N-(aminomethylidene)-N'-benzoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
PubChem CID166530924
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name[5-[5-[N-(aminomethylidene)-N'-benzoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOCC1CCC(c2ccc(C(=N/C(=O)c3ccccc3)/N=C/N)[nH]2)O1
InChIInChI=1S/C24H30N4O5/c1-24(2,3)23(30)32-15-31-13-17-9-12-20(33-17)18-10-11-19(27-18)21(26-14-25)28-22(29)16-7-5-4-6-8-16/h4-8,10-11,14,17,20,27H,9,12-13,15H2,1-3H3,(H2,25,26,28,29)
InChIKeyIIJLMUNMSKCSPP-UHFFFAOYSA-N
XLogP3.37
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[5-[N-(aminomethylidene)-N'-benzoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [5-[5-[N-(aminomethylidene)-N'-benzoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate (CID 166530924) is [5-[5-[N-(aminomethylidene)-N'-benzoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [5-[5-[N-(aminomethylidene)-N'-benzoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [5-[5-[N-(aminomethylidene)-N'-benzoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOCC1CCC(c2ccc(C(=N/C(=O)c3ccccc3)/N=C/N)[nH]2)O1.
What is the InChIKey of [5-[5-[N-(aminomethylidene)-N'-benzoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?
The InChIKey is IIJLMUNMSKCSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-24(2,3)23(30)32-15-31-13-17-9-12-20(33-17)18-10-11-19(27-18)21(26-14-25)28-22(29)16-7-5-4-6-8-16/h4-8,10-11,14,17,20,27H,9,12-13,15H2,1-3H3,(H2,25,26,28,29).
What are the key properties of [5-[5-[N-(aminomethylidene)-N'-benzoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?
[5-[5-[N-(aminomethylidene)-N'-benzoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate has a molecular weight of 454.53 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[N-(aminomethylidene)-N'-benzoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 166530924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).