(3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[5-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid

C23H26BrClN6O5 — CID 59984226

About (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[5-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid

(3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[5-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid (PubChem CID 59984226) has the molecular formula C23H26BrClN6O5 and a molecular weight of 581.86 g/mol. Its IUPAC name is (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[5-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[5-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 59984226
• Molecular Formula: C23H26BrClN6O5
• Molecular Weight: 581.86 g/mol
• Exact Mass: 580.08
• IUPAC Name: (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[5-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid
• SMILES: CC1(C)CN=C(Nc2cncc(C(=O)NCC(=O)N[C@H](CC(=O)O)c3cc(Cl)cc(Br)c3O)c2)NC1
• InChI: InChI=1S/C23H26BrClN6O5/c1-23(2)10-28-22(29-11-23)30-14-3-12(7-26-8-14)21(36)27-9-18(32)31-17(6-19(33)34)15-4-13(25)5-16(24)20(15)35/h3-5,7-8,17,35H,6,9-11H2,1-2H3,(H,27,36)(H,31,32)(H,33,34)(H2,28,29,30)/t17-/m1/s1
• InChIKey: OYVPZLHTWWEZDA-QGZVFWFLSA-N
• XLogP: 2.66
• TPSA: 165.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.86
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[5-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[5-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid (CID 59984226) is (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[5-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[5-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[5-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid is CC1(C)CN=C(Nc2cncc(C(=O)NCC(=O)N[C@H](CC(=O)O)c3cc(Cl)cc(Br)c3O)c2)NC1.

What is the InChIKey of (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[5-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid?

The InChIKey is OYVPZLHTWWEZDA-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26BrClN6O5/c1-23(2)10-28-22(29-11-23)30-14-3-12(7-26-8-14)21(36)27-9-18(32)31-17(6-19(33)34)15-4-13(25)5-16(24)20(15)35/h3-5,7-8,17,35H,6,9-11H2,1-2H3,(H,27,36)(H,31,32)(H,33,34)(H2,28,29,30)/t17-/m1/s1.

What are the key properties of (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[5-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid?

(3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[5-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid has a molecular weight of 581.86 g/mol, XLogP of 2.66, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[5-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 59984226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).