(3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid

C25H28ClF3N6O5 — CID 72948964

About (3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid

(3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid (PubChem CID 72948964) has the molecular formula C25H28ClF3N6O5 and a molecular weight of 584.98 g/mol. Its IUPAC name is (3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 72948964
• Molecular Formula: C25H28ClF3N6O5
• Molecular Weight: 584.98 g/mol
• Exact Mass: 584.18
• IUPAC Name: (3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid
• SMILES: CC(C)(c1cc(Cl)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cncc(NC3=NCC(O)CN3)c2)c1)C(F)(F)F
• InChI: InChI=1S/C25H28ClF3N6O5/c1-24(2,25(27,28)29)15-3-13(4-16(26)6-15)19(7-21(38)39)35-20(37)12-31-22(40)14-5-17(9-30-8-14)34-23-32-10-18(36)11-33-23/h3-6,8-9,18-19,36H,7,10-12H2,1-2H3,(H,31,40)(H,35,37)(H,38,39)(H2,32,33,34)/t19-/m0/s1
• InChIKey: RQEBRCACDBLQJE-IBGZPJMESA-N
• XLogP: 2.37
• TPSA: 165.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.98
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid (CID 72948964) is (3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid is CC(C)(c1cc(Cl)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cncc(NC3=NCC(O)CN3)c2)c1)C(F)(F)F.

What is the InChIKey of (3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid?

The InChIKey is RQEBRCACDBLQJE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28ClF3N6O5/c1-24(2,25(27,28)29)15-3-13(4-16(26)6-15)19(7-21(38)39)35-20(37)12-31-22(40)14-5-17(9-30-8-14)34-23-32-10-18(36)11-33-23/h3-6,8-9,18-19,36H,7,10-12H2,1-2H3,(H,31,40)(H,35,37)(H,38,39)(H2,32,33,34)/t19-/m0/s1.

What are the key properties of (3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid?

(3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid has a molecular weight of 584.98 g/mol, XLogP of 2.37, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 72948964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).