2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-[(2-phenoxyphenyl)carbamoyl]phenyl]methyl]-1,3-diazinan-5-yl]acetic acid

C33H29Cl2N3O5 — CID 18768583

About 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-[(2-phenoxyphenyl)carbamoyl]phenyl]methyl]-1,3-diazinan-5-yl]acetic acid

2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-[(2-phenoxyphenyl)carbamoyl]phenyl]methyl]-1,3-diazinan-5-yl]acetic acid (PubChem CID 18768583) has the molecular formula C33H29Cl2N3O5 and a molecular weight of 618.52 g/mol. Its IUPAC name is 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-[(2-phenoxyphenyl)carbamoyl]phenyl]methyl]-1,3-diazinan-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-[(2-phenoxyphenyl)carbamoyl]phenyl]methyl]-1,3-diazinan-5-yl]acetic acid
• PubChem CID: 18768583
• Molecular Formula: C33H29Cl2N3O5
• Molecular Weight: 618.52 g/mol
• Exact Mass: 617.15
• IUPAC Name: 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-[(2-phenoxyphenyl)carbamoyl]phenyl]methyl]-1,3-diazinan-5-yl]acetic acid
• SMILES: O=C(O)CC1CN(Cc2ccc(Cl)cc2Cl)C(=O)N(Cc2ccccc2C(=O)Nc2ccccc2Oc2ccccc2)C1
• InChI: InChI=1S/C33H29Cl2N3O5/c34-25-15-14-24(28(35)17-25)21-38-19-22(16-31(39)40)18-37(33(38)42)20-23-8-4-5-11-27(23)32(41)36-29-12-6-7-13-30(29)43-26-9-2-1-3-10-26/h1-15,17,22H,16,18-21H2,(H,36,41)(H,39,40)
• InChIKey: TVONGEMRUCHUHF-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.52
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-[(2-phenoxyphenyl)carbamoyl]phenyl]methyl]-1,3-diazinan-5-yl]acetic acid?

The IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-[(2-phenoxyphenyl)carbamoyl]phenyl]methyl]-1,3-diazinan-5-yl]acetic acid (CID 18768583) is 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-[(2-phenoxyphenyl)carbamoyl]phenyl]methyl]-1,3-diazinan-5-yl]acetic acid.

What is the SMILES notation for 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-[(2-phenoxyphenyl)carbamoyl]phenyl]methyl]-1,3-diazinan-5-yl]acetic acid?

The canonical SMILES for 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-[(2-phenoxyphenyl)carbamoyl]phenyl]methyl]-1,3-diazinan-5-yl]acetic acid is O=C(O)CC1CN(Cc2ccc(Cl)cc2Cl)C(=O)N(Cc2ccccc2C(=O)Nc2ccccc2Oc2ccccc2)C1.

What is the InChIKey of 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-[(2-phenoxyphenyl)carbamoyl]phenyl]methyl]-1,3-diazinan-5-yl]acetic acid?

The InChIKey is TVONGEMRUCHUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Cl2N3O5/c34-25-15-14-24(28(35)17-25)21-38-19-22(16-31(39)40)18-37(33(38)42)20-23-8-4-5-11-27(23)32(41)36-29-12-6-7-13-30(29)43-26-9-2-1-3-10-26/h1-15,17,22H,16,18-21H2,(H,36,41)(H,39,40).

What are the key properties of 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-[(2-phenoxyphenyl)carbamoyl]phenyl]methyl]-1,3-diazinan-5-yl]acetic acid?

2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-[(2-phenoxyphenyl)carbamoyl]phenyl]methyl]-1,3-diazinan-5-yl]acetic acid has a molecular weight of 618.52 g/mol, XLogP of 7.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-[(2-phenoxyphenyl)carbamoyl]phenyl]methyl]-1,3-diazinan-5-yl]acetic acid is sourced from PubChem (CID 18768583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).