3-[[1-hydroxy-4-[4-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]oxynaphthalene-2-carbonyl]amino]propanoic acid

C32H26N8O8S — CID 15100046

About 3-[[1-hydroxy-4-[4-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]oxynaphthalene-2-carbonyl]amino]propanoic acid

3-[[1-hydroxy-4-[4-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]oxynaphthalene-2-carbonyl]amino]propanoic acid (PubChem CID 15100046) has the molecular formula C32H26N8O8S and a molecular weight of 682.68 g/mol. Its IUPAC name is 3-[[1-hydroxy-4-[4-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]oxynaphthalene-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-hydroxy-4-[4-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]oxynaphthalene-2-carbonyl]amino]propanoic acid
• PubChem CID: 15100046
• Molecular Formula: C32H26N8O8S
• Molecular Weight: 682.68 g/mol
• Exact Mass: 682.16
• IUPAC Name: 3-[[1-hydroxy-4-[4-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]oxynaphthalene-2-carbonyl]amino]propanoic acid
• SMILES: Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(Oc2cc(C(=O)NCCC(=O)O)c(O)c3ccccc23)c1CSc1nnnn1-c1ccc(O)cc1
• InChI: InChI=1S/C32H26N8O8S/c1-18-26(17-49-32-34-36-37-39(32)20-10-12-22(41)13-11-20)31(38(35-18)19-6-8-21(9-7-19)40(46)47)48-27-16-25(30(45)33-15-14-28(42)43)29(44)24-5-3-2-4-23(24)27/h2-13,16,41,44H,14-15,17H2,1H3,(H,33,45)(H,42,43)
• InChIKey: FHOJJYRWJOCGBK-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 220.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.68
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-hydroxy-4-[4-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]oxynaphthalene-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[1-hydroxy-4-[4-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]oxynaphthalene-2-carbonyl]amino]propanoic acid (CID 15100046) is 3-[[1-hydroxy-4-[4-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]oxynaphthalene-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[1-hydroxy-4-[4-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]oxynaphthalene-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[1-hydroxy-4-[4-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]oxynaphthalene-2-carbonyl]amino]propanoic acid is Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(Oc2cc(C(=O)NCCC(=O)O)c(O)c3ccccc23)c1CSc1nnnn1-c1ccc(O)cc1.

What is the InChIKey of 3-[[1-hydroxy-4-[4-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]oxynaphthalene-2-carbonyl]amino]propanoic acid?

The InChIKey is FHOJJYRWJOCGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N8O8S/c1-18-26(17-49-32-34-36-37-39(32)20-10-12-22(41)13-11-20)31(38(35-18)19-6-8-21(9-7-19)40(46)47)48-27-16-25(30(45)33-15-14-28(42)43)29(44)24-5-3-2-4-23(24)27/h2-13,16,41,44H,14-15,17H2,1H3,(H,33,45)(H,42,43).

What are the key properties of 3-[[1-hydroxy-4-[4-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]oxynaphthalene-2-carbonyl]amino]propanoic acid?

3-[[1-hydroxy-4-[4-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]oxynaphthalene-2-carbonyl]amino]propanoic acid has a molecular weight of 682.68 g/mol, XLogP of 4.92, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-hydroxy-4-[4-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]oxynaphthalene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 15100046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).