2-propan-2-ylperoxyethyl 3-[[3-[1-amino-2-(4-carbamimidoylanilino)ethyl]benzoyl]-pyridin-2-ylamino]propanoate

C29H36N6O5 — CID 118880296

IUPAC2-propan-2-ylperoxyethyl 3-[[3-[1-amino-2-(4-carbamimidoylanilino)ethyl]benzoyl]-pyridin-2-ylamino]propanoate
SMILES[H]/N=C(\N)c1ccc(NCC(N)c2cccc(C(=O)N(CCC(=O)OCCOOC(C)C)c3ccccn3)c2)cc1
InChIInChI=1S/C29H36N6O5/c1-20(2)40-39-17-16-38-27(36)13-15-35(26-8-3-4-14-33-26)29(37)23-7-5-6-22(18-23)25(30)19-34-24-11-9-21(10-12-24)28(31)32/h3-12,14,18,20,25,34H,13,15-17,19,30H2,1-2H3,(H3,31,32)
InChIKeyQJHXGWUPKJYCTJ-UHFFFAOYSA-N
MW548.64 g/mol
LogP3.41
Rot. Bonds15

About 2-propan-2-ylperoxyethyl 3-[[3-[1-amino-2-(4-carbamimidoylanilino)ethyl]benzoyl]-pyridin-2-ylamino]propanoate

2-propan-2-ylperoxyethyl 3-[[3-[1-amino-2-(4-carbamimidoylanilino)ethyl]benzoyl]-pyridin-2-ylamino]propanoate (PubChem CID 118880296) has the molecular formula C29H36N6O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-propan-2-ylperoxyethyl 3-[[3-[1-amino-2-(4-carbamimidoylanilino)ethyl]benzoyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Name2-propan-2-ylperoxyethyl 3-[[3-[1-amino-2-(4-carbamimidoylanilino)ethyl]benzoyl]-pyridin-2-ylamino]propanoate
PubChem CID118880296
Molecular FormulaC29H36N6O5
Molecular Weight548.64 g/mol
Exact Mass548.27
IUPAC Name2-propan-2-ylperoxyethyl 3-[[3-[1-amino-2-(4-carbamimidoylanilino)ethyl]benzoyl]-pyridin-2-ylamino]propanoate
SMILES[H]/N=C(\N)c1ccc(NCC(N)c2cccc(C(=O)N(CCC(=O)OCCOOC(C)C)c3ccccn3)c2)cc1
InChIInChI=1S/C29H36N6O5/c1-20(2)40-39-17-16-38-27(36)13-15-35(26-8-3-4-14-33-26)29(37)23-7-5-6-22(18-23)25(30)19-34-24-11-9-21(10-12-24)28(31)32/h3-12,14,18,20,25,34H,13,15-17,19,30H2,1-2H3,(H3,31,32)
InChIKeyQJHXGWUPKJYCTJ-UHFFFAOYSA-N
XLogP3.41
TPSA165.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylperoxyethyl 3-[[3-[1-amino-2-(4-carbamimidoylanilino)ethyl]benzoyl]-pyridin-2-ylamino]propanoate?
The IUPAC name of 2-propan-2-ylperoxyethyl 3-[[3-[1-amino-2-(4-carbamimidoylanilino)ethyl]benzoyl]-pyridin-2-ylamino]propanoate (CID 118880296) is 2-propan-2-ylperoxyethyl 3-[[3-[1-amino-2-(4-carbamimidoylanilino)ethyl]benzoyl]-pyridin-2-ylamino]propanoate.
What is the SMILES notation for 2-propan-2-ylperoxyethyl 3-[[3-[1-amino-2-(4-carbamimidoylanilino)ethyl]benzoyl]-pyridin-2-ylamino]propanoate?
The canonical SMILES for 2-propan-2-ylperoxyethyl 3-[[3-[1-amino-2-(4-carbamimidoylanilino)ethyl]benzoyl]-pyridin-2-ylamino]propanoate is [H]/N=C(\N)c1ccc(NCC(N)c2cccc(C(=O)N(CCC(=O)OCCOOC(C)C)c3ccccn3)c2)cc1.
What is the InChIKey of 2-propan-2-ylperoxyethyl 3-[[3-[1-amino-2-(4-carbamimidoylanilino)ethyl]benzoyl]-pyridin-2-ylamino]propanoate?
The InChIKey is QJHXGWUPKJYCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O5/c1-20(2)40-39-17-16-38-27(36)13-15-35(26-8-3-4-14-33-26)29(37)23-7-5-6-22(18-23)25(30)19-34-24-11-9-21(10-12-24)28(31)32/h3-12,14,18,20,25,34H,13,15-17,19,30H2,1-2H3,(H3,31,32).
What are the key properties of 2-propan-2-ylperoxyethyl 3-[[3-[1-amino-2-(4-carbamimidoylanilino)ethyl]benzoyl]-pyridin-2-ylamino]propanoate?
2-propan-2-ylperoxyethyl 3-[[3-[1-amino-2-(4-carbamimidoylanilino)ethyl]benzoyl]-pyridin-2-ylamino]propanoate has a molecular weight of 548.64 g/mol, XLogP of 3.41, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylperoxyethyl 3-[[3-[1-amino-2-(4-carbamimidoylanilino)ethyl]benzoyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 118880296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).