4-[5-[2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]phenyl]tetrazol-2-yl]butanoic acid

C27H26ClN5O7 — CID 127254001

About 4-[5-[2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]phenyl]tetrazol-2-yl]butanoic acid

4-[5-[2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]phenyl]tetrazol-2-yl]butanoic acid (PubChem CID 127254001) has the molecular formula C27H26ClN5O7 and a molecular weight of 567.99 g/mol. Its IUPAC name is 4-[5-[2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]phenyl]tetrazol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]phenyl]tetrazol-2-yl]butanoic acid
• PubChem CID: 127254001
• Molecular Formula: C27H26ClN5O7
• Molecular Weight: 567.99 g/mol
• Exact Mass: 567.15
• IUPAC Name: 4-[5-[2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]phenyl]tetrazol-2-yl]butanoic acid
• SMILES: COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccccc3-c3nnn(CCCC(=O)O)n3)C[C@H]1C)C2=O
• InChI: InChI=1S/C27H26ClN5O7/c1-14-11-15(29-17-8-5-4-7-16(17)26-30-32-33(31-26)10-6-9-21(35)36)12-20(34)27(14)25(37)22-18(38-2)13-19(39-3)23(28)24(22)40-27/h4-5,7-8,12-14,29H,6,9-11H2,1-3H3,(H,35,36)/t14-,27+/m1/s1
• InChIKey: QIWXBOODVAUQJX-ASHKIFAZSA-N
• XLogP: 3.79
• TPSA: 154.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.99
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]phenyl]tetrazol-2-yl]butanoic acid?

The IUPAC name of 4-[5-[2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]phenyl]tetrazol-2-yl]butanoic acid (CID 127254001) is 4-[5-[2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]phenyl]tetrazol-2-yl]butanoic acid.

What is the SMILES notation for 4-[5-[2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]phenyl]tetrazol-2-yl]butanoic acid?

The canonical SMILES for 4-[5-[2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]phenyl]tetrazol-2-yl]butanoic acid is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccccc3-c3nnn(CCCC(=O)O)n3)C[C@H]1C)C2=O.

What is the InChIKey of 4-[5-[2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]phenyl]tetrazol-2-yl]butanoic acid?

The InChIKey is QIWXBOODVAUQJX-ASHKIFAZSA-N. The full InChI is InChI=1S/C27H26ClN5O7/c1-14-11-15(29-17-8-5-4-7-16(17)26-30-32-33(31-26)10-6-9-21(35)36)12-20(34)27(14)25(37)22-18(38-2)13-19(39-3)23(28)24(22)40-27/h4-5,7-8,12-14,29H,6,9-11H2,1-3H3,(H,35,36)/t14-,27+/m1/s1.

What are the key properties of 4-[5-[2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]phenyl]tetrazol-2-yl]butanoic acid?

4-[5-[2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]phenyl]tetrazol-2-yl]butanoic acid has a molecular weight of 567.99 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]phenyl]tetrazol-2-yl]butanoic acid is sourced from PubChem (CID 127254001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).