(3S)-3-(3-tert-butyl-5-chlorophenyl)-3-[[2-[[5-[(5-fluoro-1,3-diazinan-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid

C25H32ClFN6O4 — CID 130350177

About (3S)-3-(3-tert-butyl-5-chlorophenyl)-3-[[2-[[5-[(5-fluoro-1,3-diazinan-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid

(3S)-3-(3-tert-butyl-5-chlorophenyl)-3-[[2-[[5-[(5-fluoro-1,3-diazinan-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid (PubChem CID 130350177) has the molecular formula C25H32ClFN6O4 and a molecular weight of 535.02 g/mol. Its IUPAC name is (3S)-3-(3-tert-butyl-5-chlorophenyl)-3-[[2-[[5-[(5-fluoro-1,3-diazinan-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(3-tert-butyl-5-chlorophenyl)-3-[[2-[[5-[(5-fluoro-1,3-diazinan-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 130350177
• Molecular Formula: C25H32ClFN6O4
• Molecular Weight: 535.02 g/mol
• Exact Mass: 534.22
• IUPAC Name: (3S)-3-(3-tert-butyl-5-chlorophenyl)-3-[[2-[[5-[(5-fluoro-1,3-diazinan-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid
• SMILES: CC(C)(C)c1cc(Cl)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cncc(NC3NCC(F)CN3)c2)c1
• InChI: InChI=1S/C25H32ClFN6O4/c1-25(2,3)16-4-14(5-17(26)7-16)20(8-22(35)36)33-21(34)13-29-23(37)15-6-19(12-28-9-15)32-24-30-10-18(27)11-31-24/h4-7,9,12,18,20,24,30-32H,8,10-11,13H2,1-3H3,(H,29,37)(H,33,34)(H,35,36)/t18?,20-,24?/m0/s1
• InChIKey: DPTXDXPKBKZEGH-WLBKGHODSA-N
• XLogP: 2.32
• TPSA: 144.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.02
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-tert-butyl-5-chlorophenyl)-3-[[2-[[5-[(5-fluoro-1,3-diazinan-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of (3S)-3-(3-tert-butyl-5-chlorophenyl)-3-[[2-[[5-[(5-fluoro-1,3-diazinan-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid (CID 130350177) is (3S)-3-(3-tert-butyl-5-chlorophenyl)-3-[[2-[[5-[(5-fluoro-1,3-diazinan-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-(3-tert-butyl-5-chlorophenyl)-3-[[2-[[5-[(5-fluoro-1,3-diazinan-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-(3-tert-butyl-5-chlorophenyl)-3-[[2-[[5-[(5-fluoro-1,3-diazinan-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid is CC(C)(C)c1cc(Cl)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cncc(NC3NCC(F)CN3)c2)c1.

What is the InChIKey of (3S)-3-(3-tert-butyl-5-chlorophenyl)-3-[[2-[[5-[(5-fluoro-1,3-diazinan-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid?

The InChIKey is DPTXDXPKBKZEGH-WLBKGHODSA-N. The full InChI is InChI=1S/C25H32ClFN6O4/c1-25(2,3)16-4-14(5-17(26)7-16)20(8-22(35)36)33-21(34)13-29-23(37)15-6-19(12-28-9-15)32-24-30-10-18(27)11-31-24/h4-7,9,12,18,20,24,30-32H,8,10-11,13H2,1-3H3,(H,29,37)(H,33,34)(H,35,36)/t18?,20-,24?/m0/s1.

What are the key properties of (3S)-3-(3-tert-butyl-5-chlorophenyl)-3-[[2-[[5-[(5-fluoro-1,3-diazinan-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid?

(3S)-3-(3-tert-butyl-5-chlorophenyl)-3-[[2-[[5-[(5-fluoro-1,3-diazinan-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid has a molecular weight of 535.02 g/mol, XLogP of 2.32, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-tert-butyl-5-chlorophenyl)-3-[[2-[[5-[(5-fluoro-1,3-diazinan-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 130350177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).