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

C33H34N4O4 — CID 10166139

About (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-[(2,4,6-trimethylphenyl)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-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (PubChem CID 10166139) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-[(2,4,6-trimethylphenyl)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-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
• PubChem CID: 10166139
• Molecular Formula: C33H34N4O4
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.26
• IUPAC Name: (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
• SMILES: Cc1cc(C)c(CN2C(=O)CN[C@](c3ccccc3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)c(C)c1
• InChI: InChI=1S/C33H34N4O4/c1-20-15-21(2)26(22(3)16-20)19-37-28-14-10-9-13-27(28)33(34-18-29(37)38,25-11-7-6-8-12-25)30(31(39)40)41-32-35-23(4)17-24(5)36-32/h6-17,30,34H,18-19H2,1-5H3,(H,39,40)/t30-,33+/m1/s1
• InChIKey: YFGVPMLVIXUCGP-NDKRRWIDSA-N
• XLogP: 4.93
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-[(2,4,6-trimethylphenyl)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-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (CID 10166139) is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-[(2,4,6-trimethylphenyl)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-[(2,4,6-trimethylphenyl)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-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is Cc1cc(C)c(CN2C(=O)CN[C@](c3ccccc3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)c(C)c1.

What is the InChIKey of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?

The InChIKey is YFGVPMLVIXUCGP-NDKRRWIDSA-N. The full InChI is InChI=1S/C33H34N4O4/c1-20-15-21(2)26(22(3)16-20)19-37-28-14-10-9-13-27(28)33(34-18-29(37)38,25-11-7-6-8-12-25)30(31(39)40)41-32-35-23(4)17-24(5)36-32/h6-17,30,34H,18-19H2,1-5H3,(H,39,40)/t30-,33+/m1/s1.

What are the key properties of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-[(2,4,6-trimethylphenyl)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-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid has a molecular weight of 550.66 g/mol, XLogP of 4.93, 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-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 10166139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).