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

C36H51N7O7 — CID 66856827

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

butyl N-[1-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-methylbutanoyl]piperidin-4-yl]carbamate (PubChem CID 66856827) has the molecular formula C36H51N7O7 and a molecular weight of 693.85 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-methylbutanoyl]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-methylbutanoyl]piperidin-4-yl]carbamate
• PubChem CID: 66856827
• Molecular Formula: C36H51N7O7
• Molecular Weight: 693.85 g/mol
• Exact Mass: 693.38
• IUPAC Name: butyl N-[1-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-methylbutanoyl]piperidin-4-yl]carbamate
• SMILES: CCCCOC(=O)NC1CCN(C(=O)C(NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)n(-c3ccccc3)n2)C(C)C)CC1
• InChI: InChI=1S/C36H51N7O7/c1-4-5-21-49-36(48)38-26-16-19-41(20-17-26)35(47)32(24(2)3)39-33(45)28-22-31(43(40-28)27-13-7-6-8-14-27)50-23-30(44)42-18-10-15-29(42)34(46)37-25-11-9-12-25/h6-8,13-14,22,24-26,29,32H,4-5,9-12,15-21,23H2,1-3H3,(H,37,46)(H,38,48)(H,39,45)
• InChIKey: CDYQCXHSHUGXAR-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 164.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.85
LogP ≤ 5	3.18
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-methylbutanoyl]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-methylbutanoyl]piperidin-4-yl]carbamate (CID 66856827) is butyl N-[1-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-methylbutanoyl]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-methylbutanoyl]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-methylbutanoyl]piperidin-4-yl]carbamate is CCCCOC(=O)NC1CCN(C(=O)C(NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)n(-c3ccccc3)n2)C(C)C)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-methylbutanoyl]piperidin-4-yl]carbamate?

The InChIKey is CDYQCXHSHUGXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N7O7/c1-4-5-21-49-36(48)38-26-16-19-41(20-17-26)35(47)32(24(2)3)39-33(45)28-22-31(43(40-28)27-13-7-6-8-14-27)50-23-30(44)42-18-10-15-29(42)34(46)37-25-11-9-12-25/h6-8,13-14,22,24-26,29,32H,4-5,9-12,15-21,23H2,1-3H3,(H,37,46)(H,38,48)(H,39,45).

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-methylbutanoyl]piperidin-4-yl]carbamate?

butyl N-[1-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-methylbutanoyl]piperidin-4-yl]carbamate has a molecular weight of 693.85 g/mol, XLogP of 3.18, 14 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-methylbutanoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 66856827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).