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

C34H36N4O4 — CID 10303258

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

(2S)-2-[(5S)-1-[(4-butylphenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid (PubChem CID 10303258) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is (2S)-2-[(5S)-1-[(4-butylphenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(5S)-1-[(4-butylphenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid
• PubChem CID: 10303258
• Molecular Formula: C34H36N4O4
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.27
• IUPAC Name: (2S)-2-[(5S)-1-[(4-butylphenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid
• SMILES: CCCCc1ccc(CN2C(=O)CN[C@](c3ccccc3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
• InChI: InChI=1S/C34H36N4O4/c1-4-5-11-25-16-18-26(19-17-25)22-38-29-15-10-9-14-28(29)34(35-21-30(38)39,27-12-7-6-8-13-27)31(32(40)41)42-33-36-23(2)20-24(3)37-33/h6-10,12-20,31,35H,4-5,11,21-22H2,1-3H3,(H,40,41)/t31-,34+/m1/s1
• InChIKey: LTFMLNPARFSYNA-FJQKOURKSA-N
• XLogP: 5.35
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5S)-1-[(4-butylphenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid?

The IUPAC name of (2S)-2-[(5S)-1-[(4-butylphenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid (CID 10303258) is (2S)-2-[(5S)-1-[(4-butylphenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid.

What is the SMILES notation for (2S)-2-[(5S)-1-[(4-butylphenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid?

The canonical SMILES for (2S)-2-[(5S)-1-[(4-butylphenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid is CCCCc1ccc(CN2C(=O)CN[C@](c3ccccc3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1.

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

The InChIKey is LTFMLNPARFSYNA-FJQKOURKSA-N. The full InChI is InChI=1S/C34H36N4O4/c1-4-5-11-25-16-18-26(19-17-25)22-38-29-15-10-9-14-28(29)34(35-21-30(38)39,27-12-7-6-8-13-27)31(32(40)41)42-33-36-23(2)20-24(3)37-33/h6-10,12-20,31,35H,4-5,11,21-22H2,1-3H3,(H,40,41)/t31-,34+/m1/s1.

What are the key properties of (2S)-2-[(5S)-1-[(4-butylphenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid?

(2S)-2-[(5S)-1-[(4-butylphenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid has a molecular weight of 564.69 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5S)-1-[(4-butylphenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid is sourced from PubChem (CID 10303258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).