3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid

C26H30F3N3O4 — CID 22904922

IUPAC3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid
SMILESNCCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H30F3N3O4/c27-26(28,29)20-9-6-19(7-10-20)16-32-22-11-8-18(5-3-1-2-4-13-30)15-21(22)25(36)31(17-23(32)33)14-12-24(34)35/h6-11,15H,1-5,12-14,16-17,30H2,(H,34,35)
InChIKeySEBXXOBIQKVXTP-UHFFFAOYSA-N
MW505.54 g/mol
LogP4.23
Rot. Bonds11

About 3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid

3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid (PubChem CID 22904922) has the molecular formula C26H30F3N3O4 and a molecular weight of 505.54 g/mol. Its IUPAC name is 3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid
PubChem CID22904922
Molecular FormulaC26H30F3N3O4
Molecular Weight505.54 g/mol
Exact Mass505.22
IUPAC Name3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid
SMILESNCCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H30F3N3O4/c27-26(28,29)20-9-6-19(7-10-20)16-32-22-11-8-18(5-3-1-2-4-13-30)15-21(22)25(36)31(17-23(32)33)14-12-24(34)35/h6-11,15H,1-5,12-14,16-17,30H2,(H,34,35)
InChIKeySEBXXOBIQKVXTP-UHFFFAOYSA-N
XLogP4.23
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 54.23
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-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The IUPAC name of 3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid (CID 22904922) is 3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid.
What is the SMILES notation for 3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The canonical SMILES for 3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid is NCCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The InChIKey is SEBXXOBIQKVXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O4/c27-26(28,29)20-9-6-19(7-10-20)16-32-22-11-8-18(5-3-1-2-4-13-30)15-21(22)25(36)31(17-23(32)33)14-12-24(34)35/h6-11,15H,1-5,12-14,16-17,30H2,(H,34,35).
What are the key properties of 3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid?
3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid has a molecular weight of 505.54 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid is sourced from PubChem (CID 22904922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).