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

C30H32F3N5O7 — CID 22904976

IUPAC3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(OCCCc2ccc3c(c2)C(=O)N(C(C)CC(=O)O)C(c2ccccc2)C(=O)N3C)nc(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H31N5O5.C2HF3O2/c1-17-14-23(31-28(29)30-17)38-13-7-8-19-11-12-22-21(16-19)26(36)33(18(2)15-24(34)35)25(27(37)32(22)3)20-9-5-4-6-10-20;3-2(4,5)1(6)7/h4-6,9-12,14,16,18,25H,7-8,13,15H2,1-3H3,(H,34,35)(H2,29,30,31);(H,6,7)
InChIKeySZYCNUHYOWMDOR-UHFFFAOYSA-N
MW631.61 g/mol
LogP4.04
Rot. Bonds9

About 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic 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]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22904976) has the molecular formula C30H32F3N5O7 and a molecular weight of 631.61 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]butanoic 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]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID22904976
Molecular FormulaC30H32F3N5O7
Molecular Weight631.61 g/mol
Exact Mass631.23
IUPAC Name3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(OCCCc2ccc3c(c2)C(=O)N(C(C)CC(=O)O)C(c2ccccc2)C(=O)N3C)nc(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H31N5O5.C2HF3O2/c1-17-14-23(31-28(29)30-17)38-13-7-8-19-11-12-22-21(16-19)26(36)33(18(2)15-24(34)35)25(27(37)32(22)3)20-9-5-4-6-10-20;3-2(4,5)1(6)7/h4-6,9-12,14,16,18,25H,7-8,13,15H2,1-3H3,(H,34,35)(H2,29,30,31);(H,6,7)
InChIKeySZYCNUHYOWMDOR-UHFFFAOYSA-N
XLogP4.04
TPSA176.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.61
LogP ≤ 54.04
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]butanoic 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]butanoic acid;2,2,2-trifluoroacetic acid (CID 22904976) is 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic 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]butanoic 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]butanoic acid;2,2,2-trifluoroacetic acid is Cc1cc(OCCCc2ccc3c(c2)C(=O)N(C(C)CC(=O)O)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]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SZYCNUHYOWMDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5.C2HF3O2/c1-17-14-23(31-28(29)30-17)38-13-7-8-19-11-12-22-21(16-19)26(36)33(18(2)15-24(34)35)25(27(37)32(22)3)20-9-5-4-6-10-20;3-2(4,5)1(6)7/h4-6,9-12,14,16,18,25H,7-8,13,15H2,1-3H3,(H,34,35)(H2,29,30,31);(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]butanoic 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]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 631.61 g/mol, XLogP of 4.04, 9 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]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22904976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).