2-[(2S)-5-(1-carboxyprop-2-enyl)-2-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]but-3-enoic acid

C21H22N6O8S — CID 88527135

About 2-[(2S)-5-(1-carboxyprop-2-enyl)-2-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]but-3-enoic acid

2-[(2S)-5-(1-carboxyprop-2-enyl)-2-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]but-3-enoic acid (PubChem CID 88527135) has the molecular formula C21H22N6O8S and a molecular weight of 518.51 g/mol. Its IUPAC name is 2-[(2S)-5-(1-carboxyprop-2-enyl)-2-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]but-3-enoic acid.

Molecular Properties

• Compound Name: 2-[(2S)-5-(1-carboxyprop-2-enyl)-2-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]but-3-enoic acid
• PubChem CID: 88527135
• Molecular Formula: C21H22N6O8S
• Molecular Weight: 518.51 g/mol
• Exact Mass: 518.12
• IUPAC Name: 2-[(2S)-5-(1-carboxyprop-2-enyl)-2-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]but-3-enoic acid
• SMILES: C=CC(C(=O)O)C1=C(C(C=C)C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(NC=O)n3)CN2C1
• InChI: InChI=1S/C21H22N6O8S/c1-4-10(19(31)32)12-6-26-7-13(18(30)27(26)16(12)11(5-2)20(33)34)23-17(29)15(25-35-3)14-8-36-21(24-14)22-9-28/h4-5,8-11,13H,1-2,6-7H2,3H3,(H,23,29)(H,31,32)(H,33,34)(H,22,24,28)/b25-15-/t10?,11?,13-/m0/s1
• InChIKey: JOWDBLXDCYNRCW-PVLKDVHTSA-N
• XLogP: -0.35
• TPSA: 190.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-[(2S)-5-(1-carboxyprop-2-enyl)-2-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]but-3-enoic acid?

The IUPAC name of 2-[(2S)-5-(1-carboxyprop-2-enyl)-2-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]but-3-enoic acid (CID 88527135) is 2-[(2S)-5-(1-carboxyprop-2-enyl)-2-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]but-3-enoic acid.

What is the SMILES notation for 2-[(2S)-5-(1-carboxyprop-2-enyl)-2-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]but-3-enoic acid?

The canonical SMILES for 2-[(2S)-5-(1-carboxyprop-2-enyl)-2-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]but-3-enoic acid is C=CC(C(=O)O)C1=C(C(C=C)C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(NC=O)n3)CN2C1.

What is the InChIKey of 2-[(2S)-5-(1-carboxyprop-2-enyl)-2-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]but-3-enoic acid?

The InChIKey is JOWDBLXDCYNRCW-PVLKDVHTSA-N. The full InChI is InChI=1S/C21H22N6O8S/c1-4-10(19(31)32)12-6-26-7-13(18(30)27(26)16(12)11(5-2)20(33)34)23-17(29)15(25-35-3)14-8-36-21(24-14)22-9-28/h4-5,8-11,13H,1-2,6-7H2,3H3,(H,23,29)(H,31,32)(H,33,34)(H,22,24,28)/b25-15-/t10?,11?,13-/m0/s1.

What are the key properties of 2-[(2S)-5-(1-carboxyprop-2-enyl)-2-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]but-3-enoic acid?

2-[(2S)-5-(1-carboxyprop-2-enyl)-2-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]but-3-enoic acid has a molecular weight of 518.51 g/mol, XLogP of -0.35, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-5-(1-carboxyprop-2-enyl)-2-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]but-3-enoic acid is sourced from PubChem (CID 88527135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).