3-[7-[3-[(2-amino-4-methyl-4H-pyrimidin-3-yl)oxy]propyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid

C34H34F3N5O7 — CID 67737553

About 3-[7-[3-[(2-amino-4-methyl-4H-pyrimidin-3-yl)oxy]propyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid

3-[7-[3-[(2-amino-4-methyl-4H-pyrimidin-3-yl)oxy]propyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67737553) has the molecular formula C34H34F3N5O7 and a molecular weight of 681.67 g/mol. Its IUPAC name is 3-[7-[3-[(2-amino-4-methyl-4H-pyrimidin-3-yl)oxy]propyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[7-[3-[(2-amino-4-methyl-4H-pyrimidin-3-yl)oxy]propyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 67737553
• Molecular Formula: C34H34F3N5O7
• Molecular Weight: 681.67 g/mol
• Exact Mass: 681.24
• IUPAC Name: 3-[7-[3-[(2-amino-4-methyl-4H-pyrimidin-3-yl)oxy]propyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC1C=CN=C(N)N1OCCCc1ccc2c(c1)C(=O)N(C(CC(=O)O)c1ccccc1)CC(=O)N2c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H33N5O5.C2HF3O2/c1-22-16-17-34-32(33)37(22)42-18-8-9-23-14-15-27-26(19-23)31(41)35(21-29(38)36(27)25-12-6-3-7-13-25)28(20-30(39)40)24-10-4-2-5-11-24;3-2(4,5)1(6)7/h2-7,10-17,19,22,28H,8-9,18,20-21H2,1H3,(H2,33,34)(H,39,40);(H,6,7)
• InChIKey: HHPXJMIEEHOKMH-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 166.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.67
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-[(2-amino-4-methyl-4H-pyrimidin-3-yl)oxy]propyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[7-[3-[(2-amino-4-methyl-4H-pyrimidin-3-yl)oxy]propyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (CID 67737553) is 3-[7-[3-[(2-amino-4-methyl-4H-pyrimidin-3-yl)oxy]propyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[7-[3-[(2-amino-4-methyl-4H-pyrimidin-3-yl)oxy]propyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[7-[3-[(2-amino-4-methyl-4H-pyrimidin-3-yl)oxy]propyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is CC1C=CN=C(N)N1OCCCc1ccc2c(c1)C(=O)N(C(CC(=O)O)c1ccccc1)CC(=O)N2c1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[7-[3-[(2-amino-4-methyl-4H-pyrimidin-3-yl)oxy]propyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is HHPXJMIEEHOKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O5.C2HF3O2/c1-22-16-17-34-32(33)37(22)42-18-8-9-23-14-15-27-26(19-23)31(41)35(21-29(38)36(27)25-12-6-3-7-13-25)28(20-30(39)40)24-10-4-2-5-11-24;3-2(4,5)1(6)7/h2-7,10-17,19,22,28H,8-9,18,20-21H2,1H3,(H2,33,34)(H,39,40);(H,6,7).

What are the key properties of 3-[7-[3-[(2-amino-4-methyl-4H-pyrimidin-3-yl)oxy]propyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?

3-[7-[3-[(2-amino-4-methyl-4H-pyrimidin-3-yl)oxy]propyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 681.67 g/mol, XLogP of 5.05, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3-[(2-amino-4-methyl-4H-pyrimidin-3-yl)oxy]propyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67737553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).