methyl 4-[[5-[[(6R)-6-amino-2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.4]oct-7-yn-6-yl]carbamoyl]furan-2-yl]sulfonothioylamino]-4-oxobutanoate

C25H23ClN4O7S2 — CID 167085973

About methyl 4-[[5-[[(6R)-6-amino-2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.4]oct-7-yn-6-yl]carbamoyl]furan-2-yl]sulfonothioylamino]-4-oxobutanoate

methyl 4-[[5-[[(6R)-6-amino-2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.4]oct-7-yn-6-yl]carbamoyl]furan-2-yl]sulfonothioylamino]-4-oxobutanoate (PubChem CID 167085973) has the molecular formula C25H23ClN4O7S2 and a molecular weight of 591.07 g/mol. Its IUPAC name is methyl 4-[[5-[[(6R)-6-amino-2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.4]oct-7-yn-6-yl]carbamoyl]furan-2-yl]sulfonothioylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 4-[[5-[[(6R)-6-amino-2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.4]oct-7-yn-6-yl]carbamoyl]furan-2-yl]sulfonothioylamino]-4-oxobutanoate
• PubChem CID: 167085973
• Molecular Formula: C25H23ClN4O7S2
• Molecular Weight: 591.07 g/mol
• Exact Mass: 590.07
• IUPAC Name: methyl 4-[[5-[[(6R)-6-amino-2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.4]oct-7-yn-6-yl]carbamoyl]furan-2-yl]sulfonothioylamino]-4-oxobutanoate
• SMILES: COC(=O)CCC(=O)NS(=O)(=S)c1ccc(C(=O)N[C@@]2(N)C#CC3(CC(c4nc5cc(Cl)ccc5o4)C3)C2)o1
• InChI: InChI=1S/C25H23ClN4O7S2/c1-35-20(32)6-5-19(31)30-39(34,38)21-7-4-18(36-21)22(33)29-25(27)9-8-24(13-25)11-14(12-24)23-28-16-10-15(26)2-3-17(16)37-23/h2-4,7,10,14H,5-6,11-13,27H2,1H3,(H,29,33)(H,30,31)/t14?,24?,25-,39?/m0/s1
• InChIKey: HVJIKEIYLNEJFW-PEJZDSBASA-N
• XLogP: 2.52
• TPSA: 166.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.07
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[(6R)-6-amino-2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.4]oct-7-yn-6-yl]carbamoyl]furan-2-yl]sulfonothioylamino]-4-oxobutanoate?

The IUPAC name of methyl 4-[[5-[[(6R)-6-amino-2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.4]oct-7-yn-6-yl]carbamoyl]furan-2-yl]sulfonothioylamino]-4-oxobutanoate (CID 167085973) is methyl 4-[[5-[[(6R)-6-amino-2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.4]oct-7-yn-6-yl]carbamoyl]furan-2-yl]sulfonothioylamino]-4-oxobutanoate.

What is the SMILES notation for methyl 4-[[5-[[(6R)-6-amino-2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.4]oct-7-yn-6-yl]carbamoyl]furan-2-yl]sulfonothioylamino]-4-oxobutanoate?

The canonical SMILES for methyl 4-[[5-[[(6R)-6-amino-2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.4]oct-7-yn-6-yl]carbamoyl]furan-2-yl]sulfonothioylamino]-4-oxobutanoate is COC(=O)CCC(=O)NS(=O)(=S)c1ccc(C(=O)N[C@@]2(N)C#CC3(CC(c4nc5cc(Cl)ccc5o4)C3)C2)o1.

What is the InChIKey of methyl 4-[[5-[[(6R)-6-amino-2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.4]oct-7-yn-6-yl]carbamoyl]furan-2-yl]sulfonothioylamino]-4-oxobutanoate?

The InChIKey is HVJIKEIYLNEJFW-PEJZDSBASA-N. The full InChI is InChI=1S/C25H23ClN4O7S2/c1-35-20(32)6-5-19(31)30-39(34,38)21-7-4-18(36-21)22(33)29-25(27)9-8-24(13-25)11-14(12-24)23-28-16-10-15(26)2-3-17(16)37-23/h2-4,7,10,14H,5-6,11-13,27H2,1H3,(H,29,33)(H,30,31)/t14?,24?,25-,39?/m0/s1.

What are the key properties of methyl 4-[[5-[[(6R)-6-amino-2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.4]oct-7-yn-6-yl]carbamoyl]furan-2-yl]sulfonothioylamino]-4-oxobutanoate?

methyl 4-[[5-[[(6R)-6-amino-2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.4]oct-7-yn-6-yl]carbamoyl]furan-2-yl]sulfonothioylamino]-4-oxobutanoate has a molecular weight of 591.07 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-[[(6R)-6-amino-2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.4]oct-7-yn-6-yl]carbamoyl]furan-2-yl]sulfonothioylamino]-4-oxobutanoate is sourced from PubChem (CID 167085973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).