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

C32H29F3N4O5 — CID 11467573

IUPAC(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
SMILESCOc1ccc(CN2C(=O)CN[C@](c3cccc(C(F)(F)F)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C32H29F3N4O5/c1-19-15-20(2)38-30(37-19)44-28(29(41)42)31(22-7-6-8-23(16-22)32(33,34)35)25-9-4-5-10-26(25)39(27(40)17-36-31)18-21-11-13-24(43-3)14-12-21/h4-16,28,36H,17-18H2,1-3H3,(H,41,42)/t28-,31+/m1/s1
InChIKeyFQXLGGFHDJJJJO-MVSFAKPFSA-N
MW606.60 g/mol
LogP5.03
Rot. Bonds8

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

(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (PubChem CID 11467573) has the molecular formula C32H29F3N4O5 and a molecular weight of 606.60 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]-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]-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
PubChem CID11467573
Molecular FormulaC32H29F3N4O5
Molecular Weight606.60 g/mol
Exact Mass606.21
IUPAC Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
SMILESCOc1ccc(CN2C(=O)CN[C@](c3cccc(C(F)(F)F)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C32H29F3N4O5/c1-19-15-20(2)38-30(37-19)44-28(29(41)42)31(22-7-6-8-23(16-22)32(33,34)35)25-9-4-5-10-26(25)39(27(40)17-36-31)18-21-11-13-24(43-3)14-12-21/h4-16,28,36H,17-18H2,1-3H3,(H,41,42)/t28-,31+/m1/s1
InChIKeyFQXLGGFHDJJJJO-MVSFAKPFSA-N
XLogP5.03
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.60
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(S)-[(S)-5-Biphenyl-3-yl-2-oxo-1-(2,4,6-trifluoro-benzyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-(4,6-dimethyl-pyrimidin-2-yloxy)-acetic acid
CID 11377200
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-phenyl-1-(2,3,6-trifluoro-benzyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-acetic acid
CID 10120430
(S)-((S)-1-Carboxymethyl-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl)-(4,6-dimethyl-pyrimidin-2-yloxy)-acetic acid
CID 10140418
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-phenyl-1-(2,4,6-trimethyl-benzyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-acetic acid
CID 10166139
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-phenyl-1-(2,4,6-trifluoro-benzyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-acetic acid
CID 10166543
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-phenyl-1-(4-trifluoromethyl-benzyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-acetic acid
CID 10166981
(S)-[(S)-1-(2,4-Difluoro-benzyl)-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-(4,6-dimethyl-pyrimidin-2-yloxy)-acetic acid
CID 10187313
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-phenyl-1-(2,3,4-trifluoro-benzyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-acetic acid
CID 10209814
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-((S)-1-methyl-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl)-acetic acid
CID 10224745
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-1-(4-methoxy-benzyl)-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-acetic acid
CID 10230546
(S)-[(S)-1-(2,6-Difluoro-benzyl)-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-(4,6-dimethyl-pyrimidin-2-yloxy)-acetic acid
CID 10230737
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-phenyl-1-(4-trifluoromethoxy-benzyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-acetic acid
CID 10282008

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]-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]-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (CID 11467573) is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]-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]-2-oxo-5-[3-(trifluoromethyl)phenyl]-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]-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is COc1ccc(CN2C(=O)CN[C@](c3cccc(C(F)(F)F)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]-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The InChIKey is FQXLGGFHDJJJJO-MVSFAKPFSA-N. The full InChI is InChI=1S/C32H29F3N4O5/c1-19-15-20(2)38-30(37-19)44-28(29(41)42)31(22-7-6-8-23(16-22)32(33,34)35)25-9-4-5-10-26(25)39(27(40)17-36-31)18-21-11-13-24(43-3)14-12-21/h4-16,28,36H,17-18H2,1-3H3,(H,41,42)/t28-,31+/m1/s1.
What are the key properties of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid has a molecular weight of 606.60 g/mol, XLogP of 5.03, 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]-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 11467573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).