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

C24H29N3O4 — CID 22904995

IUPAC3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid
SMILESCN1C(=O)CN(C(CC(=O)O)c2ccccc2)C(=O)c2cc(CCCCCN)ccc21
InChIInChI=1S/C24H29N3O4/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/h2,5-6,9-12,14,21H,3-4,7-8,13,15-16,25H2,1H3,(H,29,30)
InChIKeyDIRSYJHKAHZYNU-UHFFFAOYSA-N
MW423.51 g/mol
LogP2.99
Rot. Bonds9

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

3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid (PubChem CID 22904995) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid
PubChem CID22904995
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid
SMILESCN1C(=O)CN(C(CC(=O)O)c2ccccc2)C(=O)c2cc(CCCCCN)ccc21
InChIInChI=1S/C24H29N3O4/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/h2,5-6,9-12,14,21H,3-4,7-8,13,15-16,25H2,1H3,(H,29,30)
InChIKeyDIRSYJHKAHZYNU-UHFFFAOYSA-N
XLogP2.99
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid (CID 22904995) is 3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic 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?
The canonical SMILES for 3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid is CN1C(=O)CN(C(CC(=O)O)c2ccccc2)C(=O)c2cc(CCCCCN)ccc21.
What is the InChIKey of 3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid?
The InChIKey is DIRSYJHKAHZYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/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/h2,5-6,9-12,14,21H,3-4,7-8,13,15-16,25H2,1H3,(H,29,30).
What are the key properties of 3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid?
3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid has a molecular weight of 423.51 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 22904995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).