[(2R,3R,4S,5E)-2,3,4-triacetyloxy-5-[[2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]acetyl]hydrazinylidene]pentyl] acetate

C26H29N7O11 — CID 71733238

About [(2R,3R,4S,5E)-2,3,4-triacetyloxy-5-[[2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]acetyl]hydrazinylidene]pentyl] acetate

[(2R,3R,4S,5E)-2,3,4-triacetyloxy-5-[[2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]acetyl]hydrazinylidene]pentyl] acetate (PubChem CID 71733238) has the molecular formula C26H29N7O11 and a molecular weight of 615.56 g/mol. Its IUPAC name is [(2R,3R,4S,5E)-2,3,4-triacetyloxy-5-[[2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]acetyl]hydrazinylidene]pentyl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5E)-2,3,4-triacetyloxy-5-[[2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]acetyl]hydrazinylidene]pentyl] acetate
• PubChem CID: 71733238
• Molecular Formula: C26H29N7O11
• Molecular Weight: 615.56 g/mol
• Exact Mass: 615.19
• IUPAC Name: [(2R,3R,4S,5E)-2,3,4-triacetyloxy-5-[[2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]acetyl]hydrazinylidene]pentyl] acetate
• SMILES: CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](/C=N/NC(=O)Cn1nnc(CCN2C(=O)c3ccccc3C2=O)n1)OC(C)=O
• InChI: InChI=1S/C26H29N7O11/c1-14(34)41-13-21(43-16(3)36)24(44-17(4)37)20(42-15(2)35)11-27-29-23(38)12-33-30-22(28-31-33)9-10-32-25(39)18-7-5-6-8-19(18)26(32)40/h5-8,11,20-21,24H,9-10,12-13H2,1-4H3,(H,29,38)/b27-11+/t20-,21+,24+/m0/s1
• InChIKey: CEUNBOIYHAHPNB-BSDCWGFKSA-N
• XLogP: -1.03
• TPSA: 227.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.56
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5E)-2,3,4-triacetyloxy-5-[[2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]acetyl]hydrazinylidene]pentyl] acetate?

The IUPAC name of [(2R,3R,4S,5E)-2,3,4-triacetyloxy-5-[[2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]acetyl]hydrazinylidene]pentyl] acetate (CID 71733238) is [(2R,3R,4S,5E)-2,3,4-triacetyloxy-5-[[2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]acetyl]hydrazinylidene]pentyl] acetate.

What is the SMILES notation for [(2R,3R,4S,5E)-2,3,4-triacetyloxy-5-[[2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]acetyl]hydrazinylidene]pentyl] acetate?

The canonical SMILES for [(2R,3R,4S,5E)-2,3,4-triacetyloxy-5-[[2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]acetyl]hydrazinylidene]pentyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](/C=N/NC(=O)Cn1nnc(CCN2C(=O)c3ccccc3C2=O)n1)OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5E)-2,3,4-triacetyloxy-5-[[2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]acetyl]hydrazinylidene]pentyl] acetate?

The InChIKey is CEUNBOIYHAHPNB-BSDCWGFKSA-N. The full InChI is InChI=1S/C26H29N7O11/c1-14(34)41-13-21(43-16(3)36)24(44-17(4)37)20(42-15(2)35)11-27-29-23(38)12-33-30-22(28-31-33)9-10-32-25(39)18-7-5-6-8-19(18)26(32)40/h5-8,11,20-21,24H,9-10,12-13H2,1-4H3,(H,29,38)/b27-11+/t20-,21+,24+/m0/s1.

What are the key properties of [(2R,3R,4S,5E)-2,3,4-triacetyloxy-5-[[2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]acetyl]hydrazinylidene]pentyl] acetate?

[(2R,3R,4S,5E)-2,3,4-triacetyloxy-5-[[2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]acetyl]hydrazinylidene]pentyl] acetate has a molecular weight of 615.56 g/mol, XLogP of -1.03, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5E)-2,3,4-triacetyloxy-5-[[2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]acetyl]hydrazinylidene]pentyl] acetate is sourced from PubChem (CID 71733238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).