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

C36H29F3N4O4 — CID 11377200

IUPAC(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-(3-phenylphenyl)-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
SMILESCc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3cccc(-c4ccccc4)c3)NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc32)n1
InChIInChI=1S/C36H29F3N4O4/c1-21-15-22(2)42-35(41-21)47-33(34(45)46)36(25-12-8-11-24(16-25)23-9-4-3-5-10-23)28-13-6-7-14-31(28)43(32(44)19-40-36)20-27-29(38)17-26(37)18-30(27)39/h3-18,33,40H,19-20H2,1-2H3,(H,45,46)/t33-,36+/m1/s1
InChIKeyVEMZPXZQLOLLKQ-ILFWFZRHSA-N
MW638.65 g/mol
LogP6.09
Rot. Bonds8

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

(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-(3-phenylphenyl)-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (PubChem CID 11377200) has the molecular formula C36H29F3N4O4 and a molecular weight of 638.65 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-(3-phenylphenyl)-1-[(2,4,6-trifluorophenyl)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-(3-phenylphenyl)-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
PubChem CID11377200
Molecular FormulaC36H29F3N4O4
Molecular Weight638.65 g/mol
Exact Mass638.21
IUPAC Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-(3-phenylphenyl)-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
SMILESCc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3cccc(-c4ccccc4)c3)NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc32)n1
InChIInChI=1S/C36H29F3N4O4/c1-21-15-22(2)42-35(41-21)47-33(34(45)46)36(25-12-8-11-24(16-25)23-9-4-3-5-10-23)28-13-6-7-14-31(28)43(32(44)19-40-36)20-27-29(38)17-26(37)18-30(27)39/h3-18,33,40H,19-20H2,1-2H3,(H,45,46)/t33-,36+/m1/s1
InChIKeyVEMZPXZQLOLLKQ-ILFWFZRHSA-N
XLogP6.09
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.65
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-(3-phenylphenyl)-1-[(2,4,6-trifluorophenyl)methyl]-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)-2-oxo-5-(3-phenylphenyl)-1-[(2,4,6-trifluorophenyl)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-(3-phenylphenyl)-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (CID 11377200) is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-(3-phenylphenyl)-1-[(2,4,6-trifluorophenyl)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-(3-phenylphenyl)-1-[(2,4,6-trifluorophenyl)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-(3-phenylphenyl)-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3cccc(-c4ccccc4)c3)NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc32)n1.
What is the InChIKey of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-(3-phenylphenyl)-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The InChIKey is VEMZPXZQLOLLKQ-ILFWFZRHSA-N. The full InChI is InChI=1S/C36H29F3N4O4/c1-21-15-22(2)42-35(41-21)47-33(34(45)46)36(25-12-8-11-24(16-25)23-9-4-3-5-10-23)28-13-6-7-14-31(28)43(32(44)19-40-36)20-27-29(38)17-26(37)18-30(27)39/h3-18,33,40H,19-20H2,1-2H3,(H,45,46)/t33-,36+/m1/s1.
What are the key properties of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-(3-phenylphenyl)-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-(3-phenylphenyl)-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid has a molecular weight of 638.65 g/mol, XLogP of 6.09, 8 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-(3-phenylphenyl)-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 11377200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).