(2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid

C23H28N8O10S2 — CID 57186492

About (2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid

(2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 57186492) has the molecular formula C23H28N8O10S2 and a molecular weight of 640.66 g/mol. Its IUPAC name is (2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 57186492
• Molecular Formula: C23H28N8O10S2
• Molecular Weight: 640.66 g/mol
• Exact Mass: 640.14
• IUPAC Name: (2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
• SMILES: C[C@@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)NNC(=O)CN2Cc3cc(O)c(O)cc3C2)c2csc(N)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C23H28N8O10S2/c1-10-17(20(36)31(10)43(38,39)40)26-19(35)18(13-9-42-22(24)25-13)29-41-23(2,3)21(37)28-27-16(34)8-30-6-11-4-14(32)15(33)5-12(11)7-30/h4-5,9-10,17,32-33H,6-8H2,1-3H3,(H2,24,25)(H,26,35)(H,27,34)(H,28,37)(H,38,39,40)/t10-,17+/m1/s1
• InChIKey: ZFSDHIVLZNSXOM-QGHHPUGFSA-N
• XLogP: -1.68
• TPSA: 266.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.66
LogP ≤ 5	-1.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid (CID 57186492) is (2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid is C[C@@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)NNC(=O)CN2Cc3cc(O)c(O)cc3C2)c2csc(N)n2)C(=O)N1S(=O)(=O)O.

What is the InChIKey of (2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The InChIKey is ZFSDHIVLZNSXOM-QGHHPUGFSA-N. The full InChI is InChI=1S/C23H28N8O10S2/c1-10-17(20(36)31(10)43(38,39)40)26-19(35)18(13-9-42-22(24)25-13)29-41-23(2,3)21(37)28-27-16(34)8-30-6-11-4-14(32)15(33)5-12(11)7-30/h4-5,9-10,17,32-33H,6-8H2,1-3H3,(H2,24,25)(H,26,35)(H,27,34)(H,28,37)(H,38,39,40)/t10-,17+/m1/s1.

What are the key properties of (2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

(2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 640.66 g/mol, XLogP of -1.68, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 57186492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).