2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-propan-2-yl-1,3-oxazole-2-carbonyl)amino]pentanoic acid

C26H28ClFN4O5 — CID 118280439

About 2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-propan-2-yl-1,3-oxazole-2-carbonyl)amino]pentanoic acid

2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-propan-2-yl-1,3-oxazole-2-carbonyl)amino]pentanoic acid (PubChem CID 118280439) has the molecular formula C26H28ClFN4O5 and a molecular weight of 530.98 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-propan-2-yl-1,3-oxazole-2-carbonyl)amino]pentanoic acid.

Molecular Properties

• Compound Name: 2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-propan-2-yl-1,3-oxazole-2-carbonyl)amino]pentanoic acid
• PubChem CID: 118280439
• Molecular Formula: C26H28ClFN4O5
• Molecular Weight: 530.98 g/mol
• Exact Mass: 530.17
• IUPAC Name: 2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-propan-2-yl-1,3-oxazole-2-carbonyl)amino]pentanoic acid
• SMILES: CC(C)c1coc(C(=O)NC(Cc2ccc(-c3cc(Cl)ccc3F)cc2)CC(NC(=O)CN)C(=O)O)n1
• InChI: InChI=1S/C26H28ClFN4O5/c1-14(2)22-13-37-25(32-22)24(34)30-18(11-21(26(35)36)31-23(33)12-29)9-15-3-5-16(6-4-15)19-10-17(27)7-8-20(19)28/h3-8,10,13-14,18,21H,9,11-12,29H2,1-2H3,(H,30,34)(H,31,33)(H,35,36)
• InChIKey: IJWKKSYVKJQRNB-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 147.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.98
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-propan-2-yl-1,3-oxazole-2-carbonyl)amino]pentanoic acid?

The IUPAC name of 2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-propan-2-yl-1,3-oxazole-2-carbonyl)amino]pentanoic acid (CID 118280439) is 2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-propan-2-yl-1,3-oxazole-2-carbonyl)amino]pentanoic acid.

What is the SMILES notation for 2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-propan-2-yl-1,3-oxazole-2-carbonyl)amino]pentanoic acid?

The canonical SMILES for 2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-propan-2-yl-1,3-oxazole-2-carbonyl)amino]pentanoic acid is CC(C)c1coc(C(=O)NC(Cc2ccc(-c3cc(Cl)ccc3F)cc2)CC(NC(=O)CN)C(=O)O)n1.

What is the InChIKey of 2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-propan-2-yl-1,3-oxazole-2-carbonyl)amino]pentanoic acid?

The InChIKey is IJWKKSYVKJQRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O5/c1-14(2)22-13-37-25(32-22)24(34)30-18(11-21(26(35)36)31-23(33)12-29)9-15-3-5-16(6-4-15)19-10-17(27)7-8-20(19)28/h3-8,10,13-14,18,21H,9,11-12,29H2,1-2H3,(H,30,34)(H,31,33)(H,35,36).

What are the key properties of 2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-propan-2-yl-1,3-oxazole-2-carbonyl)amino]pentanoic acid?

2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-propan-2-yl-1,3-oxazole-2-carbonyl)amino]pentanoic acid has a molecular weight of 530.98 g/mol, XLogP of 3.52, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-propan-2-yl-1,3-oxazole-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 118280439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).