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

C37H34N4O5 — CID 11387934

About (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-(3-phenylphenyl)-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-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (PubChem CID 11387934) has the molecular formula C37H34N4O5 and a molecular weight of 614.70 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-(3-phenylphenyl)-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-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
• PubChem CID: 11387934
• Molecular Formula: C37H34N4O5
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.25
• IUPAC Name: (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-(3-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
• SMILES: COc1ccc(CN2C(=O)CN[C@](c3cccc(-c4ccccc4)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
• InChI: InChI=1S/C37H34N4O5/c1-24-20-25(2)40-36(39-24)46-34(35(43)44)37(29-13-9-12-28(21-29)27-10-5-4-6-11-27)31-14-7-8-15-32(31)41(33(42)22-38-37)23-26-16-18-30(45-3)19-17-26/h4-21,34,38H,22-23H2,1-3H3,(H,43,44)/t34-,37+/m1/s1
• InChIKey: DEYKKRWFIMYKJM-BLPFIKBVSA-N
• XLogP: 5.68
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-phenylphenyl)-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-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (CID 11387934) is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-(3-phenylphenyl)-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-phenylphenyl)-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-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is COc1ccc(CN2C(=O)CN[C@](c3cccc(-c4ccccc4)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-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?

The InChIKey is DEYKKRWFIMYKJM-BLPFIKBVSA-N. The full InChI is InChI=1S/C37H34N4O5/c1-24-20-25(2)40-36(39-24)46-34(35(43)44)37(29-13-9-12-28(21-29)27-10-5-4-6-11-27)31-14-7-8-15-32(31)41(33(42)22-38-37)23-26-16-18-30(45-3)19-17-26/h4-21,34,38H,22-23H2,1-3H3,(H,43,44)/t34-,37+/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-phenylphenyl)-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-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid has a molecular weight of 614.70 g/mol, XLogP of 5.68, 9 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-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 11387934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).