3-[3-[[2-(2-aminopropanoylamino)-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid

C25H34ClF3N4O6 — CID 146583999

About 3-[3-[[2-(2-aminopropanoylamino)-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid

3-[3-[[2-(2-aminopropanoylamino)-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid (PubChem CID 146583999) has the molecular formula C25H34ClF3N4O6 and a molecular weight of 579.02 g/mol. Its IUPAC name is 3-[3-[[2-(2-aminopropanoylamino)-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[2-(2-aminopropanoylamino)-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
• PubChem CID: 146583999
• Molecular Formula: C25H34ClF3N4O6
• Molecular Weight: 579.02 g/mol
• Exact Mass: 578.21
• IUPAC Name: 3-[3-[[2-(2-aminopropanoylamino)-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
• SMILES: COCC(NC(=O)C(C)N)C(=O)NC1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)CC(F)(F)F)C1
• InChI: InChI=1S/C25H34ClF3N4O6/c1-15(30)21(36)31-19(13-39-2)22(37)32-24(11-16-4-6-18(26)7-5-16)8-3-9-33(14-24)23(38)17(10-20(34)35)12-25(27,28)29/h4-7,15,17,19H,3,8-14,30H2,1-2H3,(H,31,36)(H,32,37)(H,34,35)
• InChIKey: PKNYAFHMXSOFHU-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.02
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(2-aminopropanoylamino)-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?

The IUPAC name of 3-[3-[[2-(2-aminopropanoylamino)-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid (CID 146583999) is 3-[3-[[2-(2-aminopropanoylamino)-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid.

What is the SMILES notation for 3-[3-[[2-(2-aminopropanoylamino)-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?

The canonical SMILES for 3-[3-[[2-(2-aminopropanoylamino)-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid is COCC(NC(=O)C(C)N)C(=O)NC1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)CC(F)(F)F)C1.

What is the InChIKey of 3-[3-[[2-(2-aminopropanoylamino)-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?

The InChIKey is PKNYAFHMXSOFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClF3N4O6/c1-15(30)21(36)31-19(13-39-2)22(37)32-24(11-16-4-6-18(26)7-5-16)8-3-9-33(14-24)23(38)17(10-20(34)35)12-25(27,28)29/h4-7,15,17,19H,3,8-14,30H2,1-2H3,(H,31,36)(H,32,37)(H,34,35).

What are the key properties of 3-[3-[[2-(2-aminopropanoylamino)-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?

3-[3-[[2-(2-aminopropanoylamino)-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid has a molecular weight of 579.02 g/mol, XLogP of 1.88, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-(2-aminopropanoylamino)-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid is sourced from PubChem (CID 146583999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).