methyl 3,5-bis[3-[[3,5-bis(3-aminopropyl)benzoyl]amino]propyl]benzoate

C40H58N6O4 — CID 102439261

IUPACmethyl 3,5-bis[3-[[3,5-bis(3-aminopropyl)benzoyl]amino]propyl]benzoate
SMILESCOC(=O)c1cc(CCCNC(=O)c2cc(CCCN)cc(CCCN)c2)cc(CCCNC(=O)c2cc(CCCN)cc(CCCN)c2)c1
InChIInChI=1S/C40H58N6O4/c1-50-40(49)37-27-33(12-6-18-45-38(47)35-23-29(8-2-14-41)20-30(24-35)9-3-15-42)22-34(28-37)13-7-19-46-39(48)36-25-31(10-4-16-43)21-32(26-36)11-5-17-44/h20-28H,2-19,41-44H2,1H3,(H,45,47)(H,46,48)
InChIKeyJMXKPUAOCSFGMD-UHFFFAOYSA-N
MW686.94 g/mol
LogP3.76
Rot. Bonds23

About methyl 3,5-bis[3-[[3,5-bis(3-aminopropyl)benzoyl]amino]propyl]benzoate

methyl 3,5-bis[3-[[3,5-bis(3-aminopropyl)benzoyl]amino]propyl]benzoate (PubChem CID 102439261) has the molecular formula C40H58N6O4 and a molecular weight of 686.94 g/mol. Its IUPAC name is methyl 3,5-bis[3-[[3,5-bis(3-aminopropyl)benzoyl]amino]propyl]benzoate.

Molecular Properties

Compound Namemethyl 3,5-bis[3-[[3,5-bis(3-aminopropyl)benzoyl]amino]propyl]benzoate
PubChem CID102439261
Molecular FormulaC40H58N6O4
Molecular Weight686.94 g/mol
Exact Mass686.45
IUPAC Namemethyl 3,5-bis[3-[[3,5-bis(3-aminopropyl)benzoyl]amino]propyl]benzoate
SMILESCOC(=O)c1cc(CCCNC(=O)c2cc(CCCN)cc(CCCN)c2)cc(CCCNC(=O)c2cc(CCCN)cc(CCCN)c2)c1
InChIInChI=1S/C40H58N6O4/c1-50-40(49)37-27-33(12-6-18-45-38(47)35-23-29(8-2-14-41)20-30(24-35)9-3-15-42)22-34(28-37)13-7-19-46-39(48)36-25-31(10-4-16-43)21-32(26-36)11-5-17-44/h20-28H,2-19,41-44H2,1H3,(H,45,47)(H,46,48)
InChIKeyJMXKPUAOCSFGMD-UHFFFAOYSA-N
XLogP3.76
TPSA188.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.94
LogP ≤ 53.76
H-Bond Donors ≤ 56
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 methyl 3,5-bis[3-[[3,5-bis(3-aminopropyl)benzoyl]amino]propyl]benzoate?
The IUPAC name of methyl 3,5-bis[3-[[3,5-bis(3-aminopropyl)benzoyl]amino]propyl]benzoate (CID 102439261) is methyl 3,5-bis[3-[[3,5-bis(3-aminopropyl)benzoyl]amino]propyl]benzoate.
What is the SMILES notation for methyl 3,5-bis[3-[[3,5-bis(3-aminopropyl)benzoyl]amino]propyl]benzoate?
The canonical SMILES for methyl 3,5-bis[3-[[3,5-bis(3-aminopropyl)benzoyl]amino]propyl]benzoate is COC(=O)c1cc(CCCNC(=O)c2cc(CCCN)cc(CCCN)c2)cc(CCCNC(=O)c2cc(CCCN)cc(CCCN)c2)c1.
What is the InChIKey of methyl 3,5-bis[3-[[3,5-bis(3-aminopropyl)benzoyl]amino]propyl]benzoate?
The InChIKey is JMXKPUAOCSFGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58N6O4/c1-50-40(49)37-27-33(12-6-18-45-38(47)35-23-29(8-2-14-41)20-30(24-35)9-3-15-42)22-34(28-37)13-7-19-46-39(48)36-25-31(10-4-16-43)21-32(26-36)11-5-17-44/h20-28H,2-19,41-44H2,1H3,(H,45,47)(H,46,48).
What are the key properties of methyl 3,5-bis[3-[[3,5-bis(3-aminopropyl)benzoyl]amino]propyl]benzoate?
methyl 3,5-bis[3-[[3,5-bis(3-aminopropyl)benzoyl]amino]propyl]benzoate has a molecular weight of 686.94 g/mol, XLogP of 3.76, 23 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis[3-[[3,5-bis(3-aminopropyl)benzoyl]amino]propyl]benzoate is sourced from PubChem (CID 102439261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).