butyl 4-[2-[[5-[2-[(2R)-2-(cyclobutylcarbamoyl)cyclopentyl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate

About butyl 4-[2-[[5-[2-[(2R)-2-(cyclobutylcarbamoyl)cyclopentyl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate

butyl 4-[2-[[5-[2-[(2R)-2-(cyclobutylcarbamoyl)cyclopentyl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate (PubChem CID 71494964) has the molecular formula C33H44N6O7 and a molecular weight of 636.75 g/mol. Its IUPAC name is butyl 4-[2-[[5-[2-[(2R)-2-(cyclobutylcarbamoyl)cyclopentyl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name	butyl 4-[2-[[5-[2-[(2R)-2-(cyclobutylcarbamoyl)cyclopentyl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate
PubChem CID	71494964
Molecular Formula	C33H44N6O7
Molecular Weight	636.75 g/mol
Exact Mass	636.33
IUPAC Name	butyl 4-[2-[[5-[2-[(2R)-2-(cyclobutylcarbamoyl)cyclopentyl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate
SMILES	CCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)C3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChI	InChI=1S/C33H44N6O7/c1-2-3-19-45-33(44)38-17-15-37(16-18-38)29(41)21-34-32(43)27-20-30(39(36-27)24-11-5-4-6-12-24)46-22-28(40)25-13-8-14-26(25)31(42)35-23-9-7-10-23/h4-6,11-12,20,23,25-26H,2-3,7-10,13-19,21-22H2,1H3,(H,34,43)(H,35,42)/t25?,26-/m1/s1
InChIKey	XWWPIUMOHDRIBB-FXDYGKIASA-N
XLogP	2.72
TPSA	152.17 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	13
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of butyl 4-[2-[[5-[2-[(2R)-2-(cyclobutylcarbamoyl)cyclopentyl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate (CID 71494964) is butyl 4-[2-[[5-[2-[(2R)-2-(cyclobutylcarbamoyl)cyclopentyl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate.

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

The canonical SMILES for butyl 4-[2-[[5-[2-[(2R)-2-(cyclobutylcarbamoyl)cyclopentyl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)C3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1.

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

The InChIKey is XWWPIUMOHDRIBB-FXDYGKIASA-N. The full InChI is InChI=1S/C33H44N6O7/c1-2-3-19-45-33(44)38-17-15-37(16-18-38)29(41)21-34-32(43)27-20-30(39(36-27)24-11-5-4-6-12-24)46-22-28(40)25-13-8-14-26(25)31(42)35-23-9-7-10-23/h4-6,11-12,20,23,25-26H,2-3,7-10,13-19,21-22H2,1H3,(H,34,43)(H,35,42)/t25?,26-/m1/s1.

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

butyl 4-[2-[[5-[2-[(2R)-2-(cyclobutylcarbamoyl)cyclopentyl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate has a molecular weight of 636.75 g/mol, XLogP of 2.72, 13 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-[(2R)-2-(cyclobutylcarbamoyl)cyclopentyl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 71494964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).