tert-butyl (4S)-4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-piperazin-1-ylpentanoate

C29H41N5O6 — CID 66920033

About tert-butyl (4S)-4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-piperazin-1-ylpentanoate

tert-butyl (4S)-4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-piperazin-1-ylpentanoate (PubChem CID 66920033) has the molecular formula C29H41N5O6 and a molecular weight of 555.68 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-piperazin-1-ylpentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-piperazin-1-ylpentanoate
• PubChem CID: 66920033
• Molecular Formula: C29H41N5O6
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.31
• IUPAC Name: tert-butyl (4S)-4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-piperazin-1-ylpentanoate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)c1cc(OCC(=O)C(C)(C)C)n(-c2ccccc2)n1)C(=O)N1CCNCC1
• InChI: InChI=1S/C29H41N5O6/c1-28(2,3)23(35)19-39-24-18-22(32-34(24)20-10-8-7-9-11-20)26(37)31-21(12-13-25(36)40-29(4,5)6)27(38)33-16-14-30-15-17-33/h7-11,18,21,30H,12-17,19H2,1-6H3,(H,31,37)/t21-/m0/s1
• InChIKey: IVOLNAOBMVUKKC-NRFANRHFSA-N
• XLogP: 2.52
• TPSA: 131.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-piperazin-1-ylpentanoate?

The IUPAC name of tert-butyl (4S)-4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-piperazin-1-ylpentanoate (CID 66920033) is tert-butyl (4S)-4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-piperazin-1-ylpentanoate.

What is the SMILES notation for tert-butyl (4S)-4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-piperazin-1-ylpentanoate?

The canonical SMILES for tert-butyl (4S)-4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-piperazin-1-ylpentanoate is CC(C)(C)OC(=O)CC[C@H](NC(=O)c1cc(OCC(=O)C(C)(C)C)n(-c2ccccc2)n1)C(=O)N1CCNCC1.

What is the InChIKey of tert-butyl (4S)-4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-piperazin-1-ylpentanoate?

The InChIKey is IVOLNAOBMVUKKC-NRFANRHFSA-N. The full InChI is InChI=1S/C29H41N5O6/c1-28(2,3)23(35)19-39-24-18-22(32-34(24)20-10-8-7-9-11-20)26(37)31-21(12-13-25(36)40-29(4,5)6)27(38)33-16-14-30-15-17-33/h7-11,18,21,30H,12-17,19H2,1-6H3,(H,31,37)/t21-/m0/s1.

What are the key properties of tert-butyl (4S)-4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-piperazin-1-ylpentanoate?

tert-butyl (4S)-4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-piperazin-1-ylpentanoate has a molecular weight of 555.68 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-piperazin-1-ylpentanoate is sourced from PubChem (CID 66920033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).