3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid

C26H30F3N3O6 — CID 22904994

IUPAC3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CN(C(CC(=O)O)c2ccccc2)C(=O)c2cc(CCCCCN)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N3O4.C2HF3O2/c1-26-20-12-11-17(8-4-3-7-13-25)14-19(20)24(31)27(16-22(26)28)21(15-23(29)30)18-9-5-2-6-10-18;3-2(4,5)1(6)7/h2,5-6,9-12,14,21H,3-4,7-8,13,15-16,25H2,1H3,(H,29,30);(H,6,7)
InChIKeyJMMLOLUOWIJVEJ-UHFFFAOYSA-N
MW537.54 g/mol
LogP3.63
Rot. Bonds9

About 3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid

3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22904994) has the molecular formula C26H30F3N3O6 and a molecular weight of 537.54 g/mol. Its IUPAC name is 3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID22904994
Molecular FormulaC26H30F3N3O6
Molecular Weight537.54 g/mol
Exact Mass537.21
IUPAC Name3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CN(C(CC(=O)O)c2ccccc2)C(=O)c2cc(CCCCCN)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N3O4.C2HF3O2/c1-26-20-12-11-17(8-4-3-7-13-25)14-19(20)24(31)27(16-22(26)28)21(15-23(29)30)18-9-5-2-6-10-18;3-2(4,5)1(6)7/h2,5-6,9-12,14,21H,3-4,7-8,13,15-16,25H2,1H3,(H,29,30);(H,6,7)
InChIKeyJMMLOLUOWIJVEJ-UHFFFAOYSA-N
XLogP3.63
TPSA141.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.54
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (CID 22904994) is 3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is CN1C(=O)CN(C(CC(=O)O)c2ccccc2)C(=O)c2cc(CCCCCN)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JMMLOLUOWIJVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4.C2HF3O2/c1-26-20-12-11-17(8-4-3-7-13-25)14-19(20)24(31)27(16-22(26)28)21(15-23(29)30)18-9-5-2-6-10-18;3-2(4,5)1(6)7/h2,5-6,9-12,14,21H,3-4,7-8,13,15-16,25H2,1H3,(H,29,30);(H,6,7).
What are the key properties of 3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 537.54 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22904994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).