2-[5-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid

C30H29Cl2N5O4 — CID 18768536

About 2-[5-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid

2-[5-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid (PubChem CID 18768536) has the molecular formula C30H29Cl2N5O4 and a molecular weight of 594.50 g/mol. Its IUPAC name is 2-[5-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
• PubChem CID: 18768536
• Molecular Formula: C30H29Cl2N5O4
• Molecular Weight: 594.50 g/mol
• Exact Mass: 593.16
• IUPAC Name: 2-[5-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
• SMILES: Cc1ccc(N2CC(CC(=O)O)(CC(=O)NCc3nc4ccccc4[nH]3)CN(Cc3ccc(Cl)cc3Cl)C2=O)cc1
• InChI: InChI=1S/C30H29Cl2N5O4/c1-19-6-10-22(11-7-19)37-18-30(14-28(39)40,17-36(29(37)41)16-20-8-9-21(31)12-23(20)32)13-27(38)33-15-26-34-24-4-2-3-5-25(24)35-26/h2-12H,13-18H2,1H3,(H,33,38)(H,34,35)(H,39,40)
• InChIKey: BOCRCZUZYFSHNR-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 118.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.50
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?

The IUPAC name of 2-[5-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid (CID 18768536) is 2-[5-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid.

What is the SMILES notation for 2-[5-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?

The canonical SMILES for 2-[5-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid is Cc1ccc(N2CC(CC(=O)O)(CC(=O)NCc3nc4ccccc4[nH]3)CN(Cc3ccc(Cl)cc3Cl)C2=O)cc1.

What is the InChIKey of 2-[5-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?

The InChIKey is BOCRCZUZYFSHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N5O4/c1-19-6-10-22(11-7-19)37-18-30(14-28(39)40,17-36(29(37)41)16-20-8-9-21(31)12-23(20)32)13-27(38)33-15-26-34-24-4-2-3-5-25(24)35-26/h2-12H,13-18H2,1H3,(H,33,38)(H,34,35)(H,39,40).

What are the key properties of 2-[5-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?

2-[5-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid has a molecular weight of 594.50 g/mol, XLogP of 5.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid is sourced from PubChem (CID 18768536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).