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

C35H34F3N5O7 — CID 22905100

IUPAC3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-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)N3C)nc(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H33N5O5.C2HF3O2/c1-21-18-28(36-33(34)35-21)43-17-9-10-22-15-16-26-25(19-22)31(41)38(27(20-29(39)40)23-11-5-3-6-12-23)30(32(42)37(26)2)24-13-7-4-8-14-24;3-2(4,5)1(6)7/h3-8,11-16,18-19,27,30H,9-10,17,20H2,1-2H3,(H,39,40)(H2,34,35,36);(H,6,7)
InChIKeyAHZVLEYWWOARLI-UHFFFAOYSA-N
MW693.68 g/mol
LogP5.39
Rot. Bonds10

About 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-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-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22905100) has the molecular formula C35H34F3N5O7 and a molecular weight of 693.68 g/mol. Its IUPAC name is 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-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-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID22905100
Molecular FormulaC35H34F3N5O7
Molecular Weight693.68 g/mol
Exact Mass693.24
IUPAC Name3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-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)N3C)nc(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H33N5O5.C2HF3O2/c1-21-18-28(36-33(34)35-21)43-17-9-10-22-15-16-26-25(19-22)31(41)38(27(20-29(39)40)23-11-5-3-6-12-23)30(32(42)37(26)2)24-13-7-4-8-14-24;3-2(4,5)1(6)7/h3-8,11-16,18-19,27,30H,9-10,17,20H2,1-2H3,(H,39,40)(H2,34,35,36);(H,6,7)
InChIKeyAHZVLEYWWOARLI-UHFFFAOYSA-N
XLogP5.39
TPSA176.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.68
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-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-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (CID 22905100) is 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-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-methyl-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-methyl-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)N3C)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-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AHZVLEYWWOARLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O5.C2HF3O2/c1-21-18-28(36-33(34)35-21)43-17-9-10-22-15-16-26-25(19-22)31(41)38(27(20-29(39)40)23-11-5-3-6-12-23)30(32(42)37(26)2)24-13-7-4-8-14-24;3-2(4,5)1(6)7/h3-8,11-16,18-19,27,30H,9-10,17,20H2,1-2H3,(H,39,40)(H2,34,35,36);(H,6,7).
What are the key properties of 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-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-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 693.68 g/mol, XLogP of 5.39, 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-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22905100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).