5-[3-(2-hydroxy-2-phenylacetyl)-2-methylphenyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione

C38H41N5O6 — CID 134261799

About 5-[3-(2-hydroxy-2-phenylacetyl)-2-methylphenyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione

5-[3-(2-hydroxy-2-phenylacetyl)-2-methylphenyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione (PubChem CID 134261799) has the molecular formula C38H41N5O6 and a molecular weight of 663.78 g/mol. Its IUPAC name is 5-[3-(2-hydroxy-2-phenylacetyl)-2-methylphenyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-(2-hydroxy-2-phenylacetyl)-2-methylphenyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione
• PubChem CID: 134261799
• Molecular Formula: C38H41N5O6
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.31
• IUPAC Name: 5-[3-(2-hydroxy-2-phenylacetyl)-2-methylphenyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione
• SMILES: Cc1c(C(=O)C(O)c2ccccc2)cccc1-c1cn(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)c(=O)n(C(C)C)c1=O
• InChI: InChI=1S/C38H41N5O6/c1-24(2)43-36(47)31(29-13-9-14-30(25(29)3)35(46)34(45)27-11-5-4-6-12-27)22-41(38(43)49)23-33(44)40-19-17-28(18-20-40)42-21-16-26-10-7-8-15-32(26)39-37(42)48/h4-15,22,24,28,34,45H,16-21,23H2,1-3H3,(H,39,48)
• InChIKey: MBRLZVMGXLCNIQ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 133.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-hydroxy-2-phenylacetyl)-2-methylphenyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione?

The IUPAC name of 5-[3-(2-hydroxy-2-phenylacetyl)-2-methylphenyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione (CID 134261799) is 5-[3-(2-hydroxy-2-phenylacetyl)-2-methylphenyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione.

What is the SMILES notation for 5-[3-(2-hydroxy-2-phenylacetyl)-2-methylphenyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione?

The canonical SMILES for 5-[3-(2-hydroxy-2-phenylacetyl)-2-methylphenyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione is Cc1c(C(=O)C(O)c2ccccc2)cccc1-c1cn(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)c(=O)n(C(C)C)c1=O.

What is the InChIKey of 5-[3-(2-hydroxy-2-phenylacetyl)-2-methylphenyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione?

The InChIKey is MBRLZVMGXLCNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N5O6/c1-24(2)43-36(47)31(29-13-9-14-30(25(29)3)35(46)34(45)27-11-5-4-6-12-27)22-41(38(43)49)23-33(44)40-19-17-28(18-20-40)42-21-16-26-10-7-8-15-32(26)39-37(42)48/h4-15,22,24,28,34,45H,16-21,23H2,1-3H3,(H,39,48).

What are the key properties of 5-[3-(2-hydroxy-2-phenylacetyl)-2-methylphenyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione?

5-[3-(2-hydroxy-2-phenylacetyl)-2-methylphenyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 663.78 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2-hydroxy-2-phenylacetyl)-2-methylphenyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 134261799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).