3-[7-[4-(diaminomethylideneamino)-3-methylbut-1-ynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

C21H24F3N5O6 — CID 19417491

About 3-[7-[4-(diaminomethylideneamino)-3-methylbut-1-ynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[7-[4-(diaminomethylideneamino)-3-methylbut-1-ynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 19417491) has the molecular formula C21H24F3N5O6 and a molecular weight of 499.45 g/mol. Its IUPAC name is 3-[7-[4-(diaminomethylideneamino)-3-methylbut-1-ynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[7-[4-(diaminomethylideneamino)-3-methylbut-1-ynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 19417491
• Molecular Formula: C21H24F3N5O6
• Molecular Weight: 499.45 g/mol
• Exact Mass: 499.17
• IUPAC Name: 3-[7-[4-(diaminomethylideneamino)-3-methylbut-1-ynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C#Cc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2C)CN=C(N)N.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H23N5O4.C2HF3O2/c1-12(10-22-19(20)21)3-4-13-5-6-15-14(9-13)18(28)24(8-7-17(26)27)11-16(25)23(15)2;3-2(4,5)1(6)7/h5-6,9,12H,7-8,10-11H2,1-2H3,(H,26,27)(H4,20,21,22);(H,6,7)
• InChIKey: CXRDZSMETKWRCV-UHFFFAOYSA-N
• XLogP: 0.47
• TPSA: 179.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.45
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-(diaminomethylideneamino)-3-methylbut-1-ynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[7-[4-(diaminomethylideneamino)-3-methylbut-1-ynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 19417491) is 3-[7-[4-(diaminomethylideneamino)-3-methylbut-1-ynyl]-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-[4-(diaminomethylideneamino)-3-methylbut-1-ynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[7-[4-(diaminomethylideneamino)-3-methylbut-1-ynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is CC(C#Cc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2C)CN=C(N)N.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[7-[4-(diaminomethylideneamino)-3-methylbut-1-ynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is CXRDZSMETKWRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4.C2HF3O2/c1-12(10-22-19(20)21)3-4-13-5-6-15-14(9-13)18(28)24(8-7-17(26)27)11-16(25)23(15)2;3-2(4,5)1(6)7/h5-6,9,12H,7-8,10-11H2,1-2H3,(H,26,27)(H4,20,21,22);(H,6,7).

What are the key properties of 3-[7-[4-(diaminomethylideneamino)-3-methylbut-1-ynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?

3-[7-[4-(diaminomethylideneamino)-3-methylbut-1-ynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 499.45 g/mol, XLogP of 0.47, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-(diaminomethylideneamino)-3-methylbut-1-ynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 19417491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).