4-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid

C37H45N7O8 — CID 66855269

About 4-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid

4-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid (PubChem CID 66855269) has the molecular formula C37H45N7O8 and a molecular weight of 715.81 g/mol. Its IUPAC name is 4-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid
• PubChem CID: 66855269
• Molecular Formula: C37H45N7O8
• Molecular Weight: 715.81 g/mol
• Exact Mass: 715.33
• IUPAC Name: 4-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid
• SMILES: COc1cccc(N2CCN(C(=O)C(CCC(=O)O)NC(=O)c3cc(OCC(=O)N4CCCC4C(=O)NC4CCC4)n(-c4ccccc4)n3)CC2)c1
• InChI: InChI=1S/C37H45N7O8/c1-51-28-13-6-12-27(22-28)41-18-20-42(21-19-41)37(50)29(15-16-34(46)47)39-35(48)30-23-33(44(40-30)26-10-3-2-4-11-26)52-24-32(45)43-17-7-14-31(43)36(49)38-25-8-5-9-25/h2-4,6,10-13,22-23,25,29,31H,5,7-9,14-21,24H2,1H3,(H,38,49)(H,39,48)(H,46,47)
• InChIKey: GIKIIOPLMWUVJL-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 175.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.81
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid?

The IUPAC name of 4-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid (CID 66855269) is 4-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for 4-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid is COc1cccc(N2CCN(C(=O)C(CCC(=O)O)NC(=O)c3cc(OCC(=O)N4CCCC4C(=O)NC4CCC4)n(-c4ccccc4)n3)CC2)c1.

What is the InChIKey of 4-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid?

The InChIKey is GIKIIOPLMWUVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N7O8/c1-51-28-13-6-12-27(22-28)41-18-20-42(21-19-41)37(50)29(15-16-34(46)47)39-35(48)30-23-33(44(40-30)26-10-3-2-4-11-26)52-24-32(45)43-17-7-14-31(43)36(49)38-25-8-5-9-25/h2-4,6,10-13,22-23,25,29,31H,5,7-9,14-21,24H2,1H3,(H,38,49)(H,39,48)(H,46,47).

What are the key properties of 4-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid?

4-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 715.81 g/mol, XLogP of 2.23, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 66855269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).