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

C35H34F3N5O7 — CID 22905380

IUPAC3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-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)CC(=O)N3Cc2ccccc2)nc(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H33N5O5.C2HF3O2/c1-22-17-29(36-33(34)35-22)43-16-8-11-23-14-15-27-26(18-23)32(42)38(28(19-31(40)41)25-12-6-3-7-13-25)21-30(39)37(27)20-24-9-4-2-5-10-24;3-2(4,5)1(6)7/h2-7,9-10,12-15,17-18,28H,8,11,16,19-21H2,1H3,(H,40,41)(H2,34,35,36);(H,6,7)
InChIKeyFXZZGMOCKQNZKT-UHFFFAOYSA-N
MW693.68 g/mol
LogP5.22
Rot. Bonds11

About 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-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-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22905380) 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-benzyl-2,5-dioxo-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-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID22905380
Molecular FormulaC35H34F3N5O7
Molecular Weight693.68 g/mol
Exact Mass693.24
IUPAC Name3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-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)CC(=O)N3Cc2ccccc2)nc(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H33N5O5.C2HF3O2/c1-22-17-29(36-33(34)35-22)43-16-8-11-23-14-15-27-26(18-23)32(42)38(28(19-31(40)41)25-12-6-3-7-13-25)21-30(39)37(27)20-24-9-4-2-5-10-24;3-2(4,5)1(6)7/h2-7,9-10,12-15,17-18,28H,8,11,16,19-21H2,1H3,(H,40,41)(H2,34,35,36);(H,6,7)
InChIKeyFXZZGMOCKQNZKT-UHFFFAOYSA-N
XLogP5.22
TPSA176.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.68
LogP ≤ 55.22
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-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-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-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (CID 22905380) is 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-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-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-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)CC(=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-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FXZZGMOCKQNZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O5.C2HF3O2/c1-22-17-29(36-33(34)35-22)43-16-8-11-23-14-15-27-26(18-23)32(42)38(28(19-31(40)41)25-12-6-3-7-13-25)21-30(39)37(27)20-24-9-4-2-5-10-24;3-2(4,5)1(6)7/h2-7,9-10,12-15,17-18,28H,8,11,16,19-21H2,1H3,(H,40,41)(H2,34,35,36);(H,6,7).
What are the key properties of 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-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-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 5.22, 11 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-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22905380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).