3-[7-(5-aminopentyl)-1-(4-ethylbenzoyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid

C26H31N3O5 — CID 22905396

IUPAC3-[7-(5-aminopentyl)-1-(4-ethylbenzoyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
SMILESCCc1ccc(C(=O)N2C(=O)CN(CCC(=O)O)C(=O)c3cc(CCCCCN)ccc32)cc1
InChIInChI=1S/C26H31N3O5/c1-2-18-7-10-20(11-8-18)25(33)29-22-12-9-19(6-4-3-5-14-27)16-21(22)26(34)28(17-23(29)30)15-13-24(31)32/h7-12,16H,2-6,13-15,17,27H2,1H3,(H,31,32)
InChIKeyLKEGMKQBTNOUAI-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.02
Rot. Bonds10

About 3-[7-(5-aminopentyl)-1-(4-ethylbenzoyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid

3-[7-(5-aminopentyl)-1-(4-ethylbenzoyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (PubChem CID 22905396) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 3-[7-(5-aminopentyl)-1-(4-ethylbenzoyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-(5-aminopentyl)-1-(4-ethylbenzoyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
PubChem CID22905396
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name3-[7-(5-aminopentyl)-1-(4-ethylbenzoyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
SMILESCCc1ccc(C(=O)N2C(=O)CN(CCC(=O)O)C(=O)c3cc(CCCCCN)ccc32)cc1
InChIInChI=1S/C26H31N3O5/c1-2-18-7-10-20(11-8-18)25(33)29-22-12-9-19(6-4-3-5-14-27)16-21(22)26(34)28(17-23(29)30)15-13-24(31)32/h7-12,16H,2-6,13-15,17,27H2,1H3,(H,31,32)
InChIKeyLKEGMKQBTNOUAI-UHFFFAOYSA-N
XLogP3.02
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(5-aminopentyl)-1-(4-ethylbenzoyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The IUPAC name of 3-[7-(5-aminopentyl)-1-(4-ethylbenzoyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (CID 22905396) is 3-[7-(5-aminopentyl)-1-(4-ethylbenzoyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.
What is the SMILES notation for 3-[7-(5-aminopentyl)-1-(4-ethylbenzoyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The canonical SMILES for 3-[7-(5-aminopentyl)-1-(4-ethylbenzoyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is CCc1ccc(C(=O)N2C(=O)CN(CCC(=O)O)C(=O)c3cc(CCCCCN)ccc32)cc1.
What is the InChIKey of 3-[7-(5-aminopentyl)-1-(4-ethylbenzoyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The InChIKey is LKEGMKQBTNOUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-2-18-7-10-20(11-8-18)25(33)29-22-12-9-19(6-4-3-5-14-27)16-21(22)26(34)28(17-23(29)30)15-13-24(31)32/h7-12,16H,2-6,13-15,17,27H2,1H3,(H,31,32).
What are the key properties of 3-[7-(5-aminopentyl)-1-(4-ethylbenzoyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
3-[7-(5-aminopentyl)-1-(4-ethylbenzoyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid has a molecular weight of 465.55 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(5-aminopentyl)-1-(4-ethylbenzoyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is sourced from PubChem (CID 22905396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).