butyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperazine-1-carboxylate

C39H55N7O7 — CID 66855901

About butyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperazine-1-carboxylate

butyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperazine-1-carboxylate (PubChem CID 66855901) has the molecular formula C39H55N7O7 and a molecular weight of 733.91 g/mol. Its IUPAC name is butyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperazine-1-carboxylate
• PubChem CID: 66855901
• Molecular Formula: C39H55N7O7
• Molecular Weight: 733.91 g/mol
• Exact Mass: 733.42
• IUPAC Name: butyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)C(CC2CCCCC2)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C39H55N7O7/c1-2-3-24-52-39(51)44-22-20-43(21-23-44)38(50)32(25-28-12-6-4-7-13-28)41-36(48)31-26-35(46(42-31)30-16-8-5-9-17-30)53-27-34(47)45-19-11-18-33(45)37(49)40-29-14-10-15-29/h5,8-9,16-17,26,28-29,32-33H,2-4,6-7,10-15,18-25,27H2,1H3,(H,40,49)(H,41,48)
• InChIKey: TYQZULRHPXOIPO-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 155.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.91
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperazine-1-carboxylate (CID 66855901) is butyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)C(CC2CCCCC2)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1.

What is the InChIKey of butyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperazine-1-carboxylate?

The InChIKey is TYQZULRHPXOIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55N7O7/c1-2-3-24-52-39(51)44-22-20-43(21-23-44)38(50)32(25-28-12-6-4-7-13-28)41-36(48)31-26-35(46(42-31)30-16-8-5-9-17-30)53-27-34(47)45-19-11-18-33(45)37(49)40-29-14-10-15-29/h5,8-9,16-17,26,28-29,32-33H,2-4,6-7,10-15,18-25,27H2,1H3,(H,40,49)(H,41,48).

What are the key properties of butyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperazine-1-carboxylate?

butyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperazine-1-carboxylate has a molecular weight of 733.91 g/mol, XLogP of 4.06, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66855901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).