2-(4,6-diethylpyrimidin-2-yl)oxy-2-[1-(2-methoxy-2-oxo-1-phenylethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid

C34H34N4O6 — CID 69413761

IUPAC2-(4,6-diethylpyrimidin-2-yl)oxy-2-[1-(2-methoxy-2-oxo-1-phenylethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
SMILESCCc1cc(CC)nc(OC(C(=O)O)C2(c3ccccc3)NCC(=O)N(C(C(=O)OC)c3ccccc3)c3ccccc32)n1
InChIInChI=1S/C34H34N4O6/c1-4-24-20-25(5-2)37-33(36-24)44-30(31(40)41)34(23-16-10-7-11-17-23)26-18-12-13-19-27(26)38(28(39)21-35-34)29(32(42)43-3)22-14-8-6-9-15-22/h6-20,29-30,35H,4-5,21H2,1-3H3,(H,40,41)
InChIKeyBYMPFBQXTHKFFO-UHFFFAOYSA-N
MW594.67 g/mol
LogP4.23
Rot. Bonds10

About 2-(4,6-diethylpyrimidin-2-yl)oxy-2-[1-(2-methoxy-2-oxo-1-phenylethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid

2-(4,6-diethylpyrimidin-2-yl)oxy-2-[1-(2-methoxy-2-oxo-1-phenylethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (PubChem CID 69413761) has the molecular formula C34H34N4O6 and a molecular weight of 594.67 g/mol. Its IUPAC name is 2-(4,6-diethylpyrimidin-2-yl)oxy-2-[1-(2-methoxy-2-oxo-1-phenylethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-(4,6-diethylpyrimidin-2-yl)oxy-2-[1-(2-methoxy-2-oxo-1-phenylethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
PubChem CID69413761
Molecular FormulaC34H34N4O6
Molecular Weight594.67 g/mol
Exact Mass594.25
IUPAC Name2-(4,6-diethylpyrimidin-2-yl)oxy-2-[1-(2-methoxy-2-oxo-1-phenylethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
SMILESCCc1cc(CC)nc(OC(C(=O)O)C2(c3ccccc3)NCC(=O)N(C(C(=O)OC)c3ccccc3)c3ccccc32)n1
InChIInChI=1S/C34H34N4O6/c1-4-24-20-25(5-2)37-33(36-24)44-30(31(40)41)34(23-16-10-7-11-17-23)26-18-12-13-19-27(26)38(28(39)21-35-34)29(32(42)43-3)22-14-8-6-9-15-22/h6-20,29-30,35H,4-5,21H2,1-3H3,(H,40,41)
InChIKeyBYMPFBQXTHKFFO-UHFFFAOYSA-N
XLogP4.23
TPSA130.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.67
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diethylpyrimidin-2-yl)oxy-2-[1-(2-methoxy-2-oxo-1-phenylethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The IUPAC name of 2-(4,6-diethylpyrimidin-2-yl)oxy-2-[1-(2-methoxy-2-oxo-1-phenylethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (CID 69413761) is 2-(4,6-diethylpyrimidin-2-yl)oxy-2-[1-(2-methoxy-2-oxo-1-phenylethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid.
What is the SMILES notation for 2-(4,6-diethylpyrimidin-2-yl)oxy-2-[1-(2-methoxy-2-oxo-1-phenylethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The canonical SMILES for 2-(4,6-diethylpyrimidin-2-yl)oxy-2-[1-(2-methoxy-2-oxo-1-phenylethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is CCc1cc(CC)nc(OC(C(=O)O)C2(c3ccccc3)NCC(=O)N(C(C(=O)OC)c3ccccc3)c3ccccc32)n1.
What is the InChIKey of 2-(4,6-diethylpyrimidin-2-yl)oxy-2-[1-(2-methoxy-2-oxo-1-phenylethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The InChIKey is BYMPFBQXTHKFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O6/c1-4-24-20-25(5-2)37-33(36-24)44-30(31(40)41)34(23-16-10-7-11-17-23)26-18-12-13-19-27(26)38(28(39)21-35-34)29(32(42)43-3)22-14-8-6-9-15-22/h6-20,29-30,35H,4-5,21H2,1-3H3,(H,40,41).
What are the key properties of 2-(4,6-diethylpyrimidin-2-yl)oxy-2-[1-(2-methoxy-2-oxo-1-phenylethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
2-(4,6-diethylpyrimidin-2-yl)oxy-2-[1-(2-methoxy-2-oxo-1-phenylethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid has a molecular weight of 594.67 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diethylpyrimidin-2-yl)oxy-2-[1-(2-methoxy-2-oxo-1-phenylethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 69413761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).