4-(3,5-dichlorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid

C23H25Cl2N5O7 — CID 59897800

About 4-(3,5-dichlorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid

4-(3,5-dichlorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid (PubChem CID 59897800) has the molecular formula C23H25Cl2N5O7 and a molecular weight of 554.39 g/mol. Its IUPAC name is 4-(3,5-dichlorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-(3,5-dichlorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid
• PubChem CID: 59897800
• Molecular Formula: C23H25Cl2N5O7
• Molecular Weight: 554.39 g/mol
• Exact Mass: 553.11
• IUPAC Name: 4-(3,5-dichlorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid
• SMILES: O=C(O)CC(NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)C(O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C23H25Cl2N5O7/c24-13-1-11(2-14(25)5-13)21(36)18(7-20(34)35)30-19(33)10-26-22(37)12-3-15(6-16(31)4-12)29-23-27-8-17(32)9-28-23/h1-6,17-18,21,31-32,36H,7-10H2,(H,26,37)(H,30,33)(H,34,35)(H2,27,28,29)
• InChIKey: FCMZLZRWBFCHEY-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 192.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.39
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichlorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid?

The IUPAC name of 4-(3,5-dichlorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid (CID 59897800) is 4-(3,5-dichlorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid.

What is the SMILES notation for 4-(3,5-dichlorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid?

The canonical SMILES for 4-(3,5-dichlorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid is O=C(O)CC(NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)C(O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of 4-(3,5-dichlorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid?

The InChIKey is FCMZLZRWBFCHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O7/c24-13-1-11(2-14(25)5-13)21(36)18(7-20(34)35)30-19(33)10-26-22(37)12-3-15(6-16(31)4-12)29-23-27-8-17(32)9-28-23/h1-6,17-18,21,31-32,36H,7-10H2,(H,26,37)(H,30,33)(H,34,35)(H2,27,28,29).

What are the key properties of 4-(3,5-dichlorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid?

4-(3,5-dichlorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid has a molecular weight of 554.39 g/mol, XLogP of 0.85, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dichlorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 59897800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).