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

C32H32N4O6 — CID 11342089

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

(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (PubChem CID 11342089) has the molecular formula C32H32N4O6 and a molecular weight of 568.63 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
• PubChem CID: 11342089
• Molecular Formula: C32H32N4O6
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.23
• IUPAC Name: (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
• SMILES: COc1ccc(CN2C(=O)CN[C@](c3cccc(OC)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
• InChI: InChI=1S/C32H32N4O6/c1-20-16-21(2)35-31(34-20)42-29(30(38)39)32(23-8-7-9-25(17-23)41-4)26-10-5-6-11-27(26)36(28(37)18-33-32)19-22-12-14-24(40-3)15-13-22/h5-17,29,33H,18-19H2,1-4H3,(H,38,39)/t29-,32+/m1/s1
• InChIKey: UMVOCHGUCRDMRD-PPTMTGTBSA-N
• XLogP: 4.02
• TPSA: 123.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (CID 11342089) is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-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)-5-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?

The canonical SMILES for (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is COc1ccc(CN2C(=O)CN[C@](c3cccc(OC)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)-5-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?

The InChIKey is UMVOCHGUCRDMRD-PPTMTGTBSA-N. The full InChI is InChI=1S/C32H32N4O6/c1-20-16-21(2)35-31(34-20)42-29(30(38)39)32(23-8-7-9-25(17-23)41-4)26-10-5-6-11-27(26)36(28(37)18-33-32)19-22-12-14-24(40-3)15-13-22/h5-17,29,33H,18-19H2,1-4H3,(H,38,39)/t29-,32+/m1/s1.

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

(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid has a molecular weight of 568.63 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 11342089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).