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

C32H31FN4O5 — CID 11330570

IUPAC(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(4-fluoro-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
SMILESCOc1ccc(CN2C(=O)CN[C@](c3ccc(F)c(C)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C32H31FN4O5/c1-19-15-23(11-14-26(19)33)32(29(30(39)40)42-31-35-20(2)16-21(3)36-31)25-7-5-6-8-27(25)37(28(38)17-34-32)18-22-9-12-24(41-4)13-10-22/h5-16,29,34H,17-18H2,1-4H3,(H,39,40)/t29-,32+/m1/s1
InChIKeyFGGUYHAUIAJAKH-PPTMTGTBSA-N
MW570.62 g/mol
LogP4.46
Rot. Bonds8

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

(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(4-fluoro-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (PubChem CID 11330570) has the molecular formula C32H31FN4O5 and a molecular weight of 570.62 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(4-fluoro-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-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)-5-(4-fluoro-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
PubChem CID11330570
Molecular FormulaC32H31FN4O5
Molecular Weight570.62 g/mol
Exact Mass570.23
IUPAC Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(4-fluoro-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
SMILESCOc1ccc(CN2C(=O)CN[C@](c3ccc(F)c(C)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C32H31FN4O5/c1-19-15-23(11-14-26(19)33)32(29(30(39)40)42-31-35-20(2)16-21(3)36-31)25-7-5-6-8-27(25)37(28(38)17-34-32)18-22-9-12-24(41-4)13-10-22/h5-16,29,34H,17-18H2,1-4H3,(H,39,40)/t29-,32+/m1/s1
InChIKeyFGGUYHAUIAJAKH-PPTMTGTBSA-N
XLogP4.46
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.62
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(4-fluoro-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-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)-5-(4-fluoro-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (CID 11330570) is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(4-fluoro-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-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)-5-(4-fluoro-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-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)-5-(4-fluoro-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is COc1ccc(CN2C(=O)CN[C@](c3ccc(F)c(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)-5-(4-fluoro-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The InChIKey is FGGUYHAUIAJAKH-PPTMTGTBSA-N. The full InChI is InChI=1S/C32H31FN4O5/c1-19-15-23(11-14-26(19)33)32(29(30(39)40)42-31-35-20(2)16-21(3)36-31)25-7-5-6-8-27(25)37(28(38)17-34-32)18-22-9-12-24(41-4)13-10-22/h5-16,29,34H,17-18H2,1-4H3,(H,39,40)/t29-,32+/m1/s1.
What are the key properties of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(4-fluoro-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(4-fluoro-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid has a molecular weight of 570.62 g/mol, XLogP of 4.46, 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)-5-(4-fluoro-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 11330570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).