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

C31H34F3N5O7 — CID 22904988

IUPAC3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-2,5-dioxo-1-propan-2-yl-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)N3C(C)C)nc(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33N5O5.C2HF3O2/c1-18(2)34-23-12-11-20(8-7-13-39-25-14-19(3)31-29(30)32-25)15-22(23)28(38)33(17-26(34)35)24(16-27(36)37)21-9-5-4-6-10-21;3-2(4,5)1(6)7/h4-6,9-12,14-15,18,24H,7-8,13,16-17H2,1-3H3,(H,36,37)(H2,30,31,32);(H,6,7)
InChIKeyLYKMXDZKFJXDBW-UHFFFAOYSA-N
MW645.64 g/mol
LogP4.43
Rot. Bonds10

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

3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22904988) has the molecular formula C31H34F3N5O7 and a molecular weight of 645.64 g/mol. Its IUPAC name is 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-2,5-dioxo-1-propan-2-yl-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]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID22904988
Molecular FormulaC31H34F3N5O7
Molecular Weight645.64 g/mol
Exact Mass645.24
IUPAC Name3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-2,5-dioxo-1-propan-2-yl-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)N3C(C)C)nc(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33N5O5.C2HF3O2/c1-18(2)34-23-12-11-20(8-7-13-39-25-14-19(3)31-29(30)32-25)15-22(23)28(38)33(17-26(34)35)24(16-27(36)37)21-9-5-4-6-10-21;3-2(4,5)1(6)7/h4-6,9-12,14-15,18,24H,7-8,13,16-17H2,1-3H3,(H,36,37)(H2,30,31,32);(H,6,7)
InChIKeyLYKMXDZKFJXDBW-UHFFFAOYSA-N
XLogP4.43
TPSA176.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.64
LogP ≤ 54.43
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]-2,5-dioxo-1-propan-2-yl-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]-2,5-dioxo-1-propan-2-yl-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]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (CID 22904988) is 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-2,5-dioxo-1-propan-2-yl-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]-2,5-dioxo-1-propan-2-yl-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]-2,5-dioxo-1-propan-2-yl-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)N3C(C)C)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]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LYKMXDZKFJXDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5.C2HF3O2/c1-18(2)34-23-12-11-20(8-7-13-39-25-14-19(3)31-29(30)32-25)15-22(23)28(38)33(17-26(34)35)24(16-27(36)37)21-9-5-4-6-10-21;3-2(4,5)1(6)7/h4-6,9-12,14-15,18,24H,7-8,13,16-17H2,1-3H3,(H,36,37)(H2,30,31,32);(H,6,7).
What are the key properties of 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 645.64 g/mol, XLogP of 4.43, 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]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22904988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).