butyl N-[1-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperidin-4-yl]carbamate

C40H57N7O7 — CID 66854460

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

butyl N-[1-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperidin-4-yl]carbamate (PubChem CID 66854460) has the molecular formula C40H57N7O7 and a molecular weight of 747.94 g/mol. Its IUPAC name is butyl N-[1-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: butyl N-[1-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperidin-4-yl]carbamate
• PubChem CID: 66854460
• Molecular Formula: C40H57N7O7
• Molecular Weight: 747.94 g/mol
• Exact Mass: 747.43
• IUPAC Name: butyl N-[1-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperidin-4-yl]carbamate
• SMILES: CCCCOC(=O)NC1CCN(C(=O)C(CC2CCCCC2)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C40H57N7O7/c1-2-3-24-53-40(52)42-30-19-22-45(23-20-30)39(51)33(25-28-12-6-4-7-13-28)43-37(49)32-26-36(47(44-32)31-16-8-5-9-17-31)54-27-35(48)46-21-11-18-34(46)38(50)41-29-14-10-15-29/h5,8-9,16-17,26,28-30,33-34H,2-4,6-7,10-15,18-25,27H2,1H3,(H,41,50)(H,42,52)(H,43,49)
• InChIKey: WLEPRAKNSVNNTC-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 164.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.94
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
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 N-[1-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperidin-4-yl]carbamate?

The IUPAC name of butyl N-[1-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperidin-4-yl]carbamate (CID 66854460) is butyl N-[1-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperidin-4-yl]carbamate.

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

The canonical SMILES for butyl N-[1-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperidin-4-yl]carbamate is CCCCOC(=O)NC1CCN(C(=O)C(CC2CCCCC2)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1.

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

The InChIKey is WLEPRAKNSVNNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57N7O7/c1-2-3-24-53-40(52)42-30-19-22-45(23-20-30)39(51)33(25-28-12-6-4-7-13-28)43-37(49)32-26-36(47(44-32)31-16-8-5-9-17-31)54-27-35(48)46-21-11-18-34(46)38(50)41-29-14-10-15-29/h5,8-9,16-17,26,28-30,33-34H,2-4,6-7,10-15,18-25,27H2,1H3,(H,41,50)(H,42,52)(H,43,49).

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

butyl N-[1-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperidin-4-yl]carbamate has a molecular weight of 747.94 g/mol, XLogP of 4.50, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[1-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-cyclohexylpropanoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 66854460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).