(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid

C32H32N4O5 — CID 11284285

IUPAC(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
SMILESCOc1ccc(CN2C(=O)CN[C@](c3cccc(C)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C32H32N4O5/c1-20-8-7-9-24(16-20)32(29(30(38)39)41-31-34-21(2)17-22(3)35-31)26-10-5-6-11-27(26)36(28(37)18-33-32)19-23-12-14-25(40-4)15-13-23/h5-17,29,33H,18-19H2,1-4H3,(H,38,39)/t29-,32+/m1/s1
InChIKeyDWRQMVBEIBBSTC-PPTMTGTBSA-N
MW552.63 g/mol
LogP4.32
Rot. Bonds8

About (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid

(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (PubChem CID 11284285) has the molecular formula C32H32N4O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
PubChem CID11284285
Molecular FormulaC32H32N4O5
Molecular Weight552.63 g/mol
Exact Mass552.24
IUPAC Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
SMILESCOc1ccc(CN2C(=O)CN[C@](c3cccc(C)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C32H32N4O5/c1-20-8-7-9-24(16-20)32(29(30(38)39)41-31-34-21(2)17-22(3)35-31)26-10-5-6-11-27(26)36(28(37)18-33-32)19-23-12-14-25(40-4)15-13-23/h5-17,29,33H,18-19H2,1-4H3,(H,38,39)/t29-,32+/m1/s1
InChIKeyDWRQMVBEIBBSTC-PPTMTGTBSA-N
XLogP4.32
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (CID 11284285) is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid.
What is the SMILES notation for (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The canonical SMILES for (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is COc1ccc(CN2C(=O)CN[C@](c3cccc(C)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1.
What is the InChIKey of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The InChIKey is DWRQMVBEIBBSTC-PPTMTGTBSA-N. The full InChI is InChI=1S/C32H32N4O5/c1-20-8-7-9-24(16-20)32(29(30(38)39)41-31-34-21(2)17-22(3)35-31)26-10-5-6-11-27(26)36(28(37)18-33-32)19-23-12-14-25(40-4)15-13-23/h5-17,29,33H,18-19H2,1-4H3,(H,38,39)/t29-,32+/m1/s1.
What are the key properties of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid has a molecular weight of 552.63 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 11284285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).