prop-2-enyl (2S)-2-[[(2Z)-2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate

C23H26N6O8S — CID 88629763

About prop-2-enyl (2S)-2-[[(2Z)-2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate

prop-2-enyl (2S)-2-[[(2Z)-2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate (PubChem CID 88629763) has the molecular formula C23H26N6O8S and a molecular weight of 546.56 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-[[(2Z)-2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2S)-2-[[(2Z)-2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate
• PubChem CID: 88629763
• Molecular Formula: C23H26N6O8S
• Molecular Weight: 546.56 g/mol
• Exact Mass: 546.15
• IUPAC Name: prop-2-enyl (2S)-2-[[(2Z)-2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate
• SMILES: C=CCOC(=O)Nc1nc(/C(=N/OC)C(=O)N[C@H]2CN3CC(C(=O)CC)=C(C(=O)OCC=C)N3C2=O)cs1
• InChI: InChI=1S/C23H26N6O8S/c1-5-8-36-21(33)18-13(16(30)7-3)10-28-11-14(20(32)29(18)28)24-19(31)17(27-35-4)15-12-38-22(25-15)26-23(34)37-9-6-2/h5-6,12,14H,1-2,7-11H2,3-4H3,(H,24,31)(H,25,26,34)/b27-17-/t14-/m0/s1
• InChIKey: FTMAVZHKZNHXJW-VZZHVJOGSA-N
• XLogP: 0.75
• TPSA: 168.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.56
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-[[(2Z)-2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate?

The IUPAC name of prop-2-enyl (2S)-2-[[(2Z)-2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate (CID 88629763) is prop-2-enyl (2S)-2-[[(2Z)-2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate.

What is the SMILES notation for prop-2-enyl (2S)-2-[[(2Z)-2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate?

The canonical SMILES for prop-2-enyl (2S)-2-[[(2Z)-2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate is C=CCOC(=O)Nc1nc(/C(=N/OC)C(=O)N[C@H]2CN3CC(C(=O)CC)=C(C(=O)OCC=C)N3C2=O)cs1.

What is the InChIKey of prop-2-enyl (2S)-2-[[(2Z)-2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate?

The InChIKey is FTMAVZHKZNHXJW-VZZHVJOGSA-N. The full InChI is InChI=1S/C23H26N6O8S/c1-5-8-36-21(33)18-13(16(30)7-3)10-28-11-14(20(32)29(18)28)24-19(31)17(27-35-4)15-12-38-22(25-15)26-23(34)37-9-6-2/h5-6,12,14H,1-2,7-11H2,3-4H3,(H,24,31)(H,25,26,34)/b27-17-/t14-/m0/s1.

What are the key properties of prop-2-enyl (2S)-2-[[(2Z)-2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate?

prop-2-enyl (2S)-2-[[(2Z)-2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate has a molecular weight of 546.56 g/mol, XLogP of 0.75, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2S)-2-[[(2Z)-2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate is sourced from PubChem (CID 88629763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).