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

C33H45N7O7 — CID 66854715

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

butyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate (PubChem CID 66854715) has the molecular formula C33H45N7O7 and a molecular weight of 651.77 g/mol. Its IUPAC name is butyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate
• PubChem CID: 66854715
• Molecular Formula: C33H45N7O7
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.34
• IUPAC Name: butyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C33H45N7O7/c1-3-4-20-46-33(45)38-18-16-37(17-19-38)32(44)23(2)34-30(42)26-21-29(40(36-26)25-12-6-5-7-13-25)47-22-28(41)39-15-9-14-27(39)31(43)35-24-10-8-11-24/h5-7,12-13,21,23-24,27H,3-4,8-11,14-20,22H2,1-2H3,(H,34,42)(H,35,43)/t23-,27-/m0/s1
• InChIKey: LLTFAFXLMIEDEU-HOFKKMOUSA-N
• XLogP: 2.11
• TPSA: 155.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	2.11
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-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate (CID 66854715) is butyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate.

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

The canonical SMILES for butyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1.

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

The InChIKey is LLTFAFXLMIEDEU-HOFKKMOUSA-N. The full InChI is InChI=1S/C33H45N7O7/c1-3-4-20-46-33(45)38-18-16-37(17-19-38)32(44)23(2)34-30(42)26-21-29(40(36-26)25-12-6-5-7-13-25)47-22-28(41)39-15-9-14-27(39)31(43)35-24-10-8-11-24/h5-7,12-13,21,23-24,27H,3-4,8-11,14-20,22H2,1-2H3,(H,34,42)(H,35,43)/t23-,27-/m0/s1.

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

butyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 651.77 g/mol, XLogP of 2.11, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66854715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).