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

C25H28F3N3O4 — CID 22904890

IUPAC3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid
SMILESNCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H28F3N3O4/c26-25(27,28)19-8-5-18(6-9-19)15-31-21-10-7-17(4-2-1-3-12-29)14-20(21)24(35)30(16-22(31)32)13-11-23(33)34/h5-10,14H,1-4,11-13,15-16,29H2,(H,33,34)
InChIKeyHMRYAXGTRVOOIO-UHFFFAOYSA-N
MW491.51 g/mol
LogP3.84
Rot. Bonds10

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

3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid (PubChem CID 22904890) has the molecular formula C25H28F3N3O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is 3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid
PubChem CID22904890
Molecular FormulaC25H28F3N3O4
Molecular Weight491.51 g/mol
Exact Mass491.20
IUPAC Name3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid
SMILESNCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H28F3N3O4/c26-25(27,28)19-8-5-18(6-9-19)15-31-21-10-7-17(4-2-1-3-12-29)14-20(21)24(35)30(16-22(31)32)13-11-23(33)34/h5-10,14H,1-4,11-13,15-16,29H2,(H,33,34)
InChIKeyHMRYAXGTRVOOIO-UHFFFAOYSA-N
XLogP3.84
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 53.84
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)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The IUPAC name of 3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid (CID 22904890) is 3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid.
What is the SMILES notation for 3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The canonical SMILES for 3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid is NCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The InChIKey is HMRYAXGTRVOOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O4/c26-25(27,28)19-8-5-18(6-9-19)15-31-21-10-7-17(4-2-1-3-12-29)14-20(21)24(35)30(16-22(31)32)13-11-23(33)34/h5-10,14H,1-4,11-13,15-16,29H2,(H,33,34).
What are the key properties of 3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid?
3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid has a molecular weight of 491.51 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid is sourced from PubChem (CID 22904890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).