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

C31H27F3N4O4 — CID 11376627

IUPAC(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
SMILESCc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc32)n1
InChIInChI=1S/C31H27F3N4O4/c1-19-15-20(2)37-29(36-19)42-27(28(40)41)30(22-10-4-3-5-11-22)24-13-6-7-14-25(24)38(26(39)17-35-30)18-21-9-8-12-23(16-21)31(32,33)34/h3-16,27,35H,17-18H2,1-2H3,(H,40,41)/t27-,30+/m1/s1
InChIKeySQHUBOCKWBVIDO-OFSOJUDTSA-N
MW576.58 g/mol
LogP5.02
Rot. Bonds7

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

(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (PubChem CID 11376627) has the molecular formula C31H27F3N4O4 and a molecular weight of 576.58 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
PubChem CID11376627
Molecular FormulaC31H27F3N4O4
Molecular Weight576.58 g/mol
Exact Mass576.20
IUPAC Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
SMILESCc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc32)n1
InChIInChI=1S/C31H27F3N4O4/c1-19-15-20(2)37-29(36-19)42-27(28(40)41)30(22-10-4-3-5-11-22)24-13-6-7-14-25(24)38(26(39)17-35-30)18-21-9-8-12-23(16-21)31(32,33)34/h3-16,27,35H,17-18H2,1-2H3,(H,40,41)/t27-,30+/m1/s1
InChIKeySQHUBOCKWBVIDO-OFSOJUDTSA-N
XLogP5.02
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.58
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
CID 69418163
2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
CID 69416737
(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
(2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-(3-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid
CID 11331242
2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[5-(3-methoxyphenyl)-2-oxo-1-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
CID 69415519
(2S)-2-[(5S)-5-cyclohexyl-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid
CID 11387205
(2S)-2-[(5S)-5-(3-butylphenyl)-2-oxo-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-[(4,6-dimethyl-2-pyridinyl)oxy]acetic acid
CID 10211174
2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
CID 69416339
[4-(nitrooxymethyl)phenyl] 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetate
CID 143585495
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
(2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(2,5-dimethylphenoxy)acetic acid
CID 11192438
(2S)-2-(3-chlorophenoxy)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
CID 11455999

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (CID 11376627) is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-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)-2-oxo-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The canonical SMILES for (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc32)n1.
What is the InChIKey of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The InChIKey is SQHUBOCKWBVIDO-OFSOJUDTSA-N. The full InChI is InChI=1S/C31H27F3N4O4/c1-19-15-20(2)37-29(36-19)42-27(28(40)41)30(22-10-4-3-5-11-22)24-13-6-7-14-25(24)38(26(39)17-35-30)18-21-9-8-12-23(16-21)31(32,33)34/h3-16,27,35H,17-18H2,1-2H3,(H,40,41)/t27-,30+/m1/s1.
What are the key properties of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid has a molecular weight of 576.58 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 11376627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).