3-[7-[2-[4-(aminomethyl)phenyl]ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

C24H22F3N3O6 — CID 22904917

IUPAC3-[7-[2-[4-(aminomethyl)phenyl]ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CN(CCC(=O)O)C(=O)c2cc(C#Cc3ccc(CN)cc3)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N3O4.C2HF3O2/c1-24-19-9-8-16(5-2-15-3-6-17(13-23)7-4-15)12-18(19)22(29)25(14-20(24)26)11-10-21(27)28;3-2(4,5)1(6)7/h3-4,6-9,12H,10-11,13-14,23H2,1H3,(H,27,28);(H,6,7)
InChIKeySVJRYXQJODEESP-UHFFFAOYSA-N
MW505.45 g/mol
LogP2.07
Rot. Bonds4

About 3-[7-[2-[4-(aminomethyl)phenyl]ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[7-[2-[4-(aminomethyl)phenyl]ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22904917) has the molecular formula C24H22F3N3O6 and a molecular weight of 505.45 g/mol. Its IUPAC name is 3-[7-[2-[4-(aminomethyl)phenyl]ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[7-[2-[4-(aminomethyl)phenyl]ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID22904917
Molecular FormulaC24H22F3N3O6
Molecular Weight505.45 g/mol
Exact Mass505.15
IUPAC Name3-[7-[2-[4-(aminomethyl)phenyl]ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CN(CCC(=O)O)C(=O)c2cc(C#Cc3ccc(CN)cc3)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N3O4.C2HF3O2/c1-24-19-9-8-16(5-2-15-3-6-17(13-23)7-4-15)12-18(19)22(29)25(14-20(24)26)11-10-21(27)28;3-2(4,5)1(6)7/h3-4,6-9,12H,10-11,13-14,23H2,1H3,(H,27,28);(H,6,7)
InChIKeySVJRYXQJODEESP-UHFFFAOYSA-N
XLogP2.07
TPSA141.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[4-(aminomethyl)phenyl]ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[7-[2-[4-(aminomethyl)phenyl]ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 22904917) is 3-[7-[2-[4-(aminomethyl)phenyl]ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[7-[2-[4-(aminomethyl)phenyl]ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[7-[2-[4-(aminomethyl)phenyl]ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is CN1C(=O)CN(CCC(=O)O)C(=O)c2cc(C#Cc3ccc(CN)cc3)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[7-[2-[4-(aminomethyl)phenyl]ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SVJRYXQJODEESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4.C2HF3O2/c1-24-19-9-8-16(5-2-15-3-6-17(13-23)7-4-15)12-18(19)22(29)25(14-20(24)26)11-10-21(27)28;3-2(4,5)1(6)7/h3-4,6-9,12H,10-11,13-14,23H2,1H3,(H,27,28);(H,6,7).
What are the key properties of 3-[7-[2-[4-(aminomethyl)phenyl]ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[7-[2-[4-(aminomethyl)phenyl]ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 505.45 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-[4-(aminomethyl)phenyl]ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22904917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).