3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid

C41H38F3N5O7 — CID 22905020

IUPAC3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(OCCCc2ccc3c(c2)C(=O)N(C(CC(=O)O)c2ccccc2)C(c2ccccc2)C(=O)N3Cc2ccccc2)nc(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H37N5O5.C2HF3O2/c1-26-22-34(42-39(40)41-26)49-21-11-14-27-19-20-32-31(23-27)37(47)44(33(24-35(45)46)29-15-7-3-8-16-29)36(30-17-9-4-10-18-30)38(48)43(32)25-28-12-5-2-6-13-28;3-2(4,5)1(6)7/h2-10,12-13,15-20,22-23,33,36H,11,14,21,24-25H2,1H3,(H,45,46)(H2,40,41,42);(H,6,7)
InChIKeyDXTHWHJLWOJHCK-UHFFFAOYSA-N
MW769.78 g/mol
LogP6.96
Rot. Bonds12

About 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid

3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22905020) has the molecular formula C41H38F3N5O7 and a molecular weight of 769.78 g/mol. Its IUPAC name is 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID22905020
Molecular FormulaC41H38F3N5O7
Molecular Weight769.78 g/mol
Exact Mass769.27
IUPAC Name3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(OCCCc2ccc3c(c2)C(=O)N(C(CC(=O)O)c2ccccc2)C(c2ccccc2)C(=O)N3Cc2ccccc2)nc(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H37N5O5.C2HF3O2/c1-26-22-34(42-39(40)41-26)49-21-11-14-27-19-20-32-31(23-27)37(47)44(33(24-35(45)46)29-15-7-3-8-16-29)36(30-17-9-4-10-18-30)38(48)43(32)25-28-12-5-2-6-13-28;3-2(4,5)1(6)7/h2-10,12-13,15-20,22-23,33,36H,11,14,21,24-25H2,1H3,(H,45,46)(H2,40,41,42);(H,6,7)
InChIKeyDXTHWHJLWOJHCK-UHFFFAOYSA-N
XLogP6.96
TPSA176.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.78
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (CID 22905020) is 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-3-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-6-methylpyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is Cc1cc(OCCCc2ccc3c(c2)C(=O)N(C(CC(=O)O)c2ccccc2)C(c2ccccc2)C(=O)N3Cc2ccccc2)nc(N)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DXTHWHJLWOJHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N5O5.C2HF3O2/c1-26-22-34(42-39(40)41-26)49-21-11-14-27-19-20-32-31(23-27)37(47)44(33(24-35(45)46)29-15-7-3-8-16-29)36(30-17-9-4-10-18-30)38(48)43(32)25-28-12-5-2-6-13-28;3-2(4,5)1(6)7/h2-10,12-13,15-20,22-23,33,36H,11,14,21,24-25H2,1H3,(H,45,46)(H2,40,41,42);(H,6,7).
What are the key properties of 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 769.78 g/mol, XLogP of 6.96, 12 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-6-methylpyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22905020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).