tert-butyl 2-[4-[amino(hydroxy)methyl]-5-[(2-fluorobenzoyl)amino]thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decane-8-carboxylate

C25H33FN4O6S2 — CID 144743157

About tert-butyl 2-[4-[amino(hydroxy)methyl]-5-[(2-fluorobenzoyl)amino]thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 2-[4-[amino(hydroxy)methyl]-5-[(2-fluorobenzoyl)amino]thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 144743157) has the molecular formula C25H33FN4O6S2 and a molecular weight of 568.69 g/mol. Its IUPAC name is tert-butyl 2-[4-[amino(hydroxy)methyl]-5-[(2-fluorobenzoyl)amino]thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[amino(hydroxy)methyl]-5-[(2-fluorobenzoyl)amino]thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 144743157
• Molecular Formula: C25H33FN4O6S2
• Molecular Weight: 568.69 g/mol
• Exact Mass: 568.18
• IUPAC Name: tert-butyl 2-[4-[amino(hydroxy)methyl]-5-[(2-fluorobenzoyl)amino]thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)CCN(S(=O)(=O)c1cc(C(N)O)c(NC(=O)c3ccccc3F)s1)C2
• InChI: InChI=1S/C25H33FN4O6S2/c1-24(2,3)36-23(33)29-11-8-25(9-12-29)10-13-30(15-25)38(34,35)19-14-17(20(27)31)22(37-19)28-21(32)16-6-4-5-7-18(16)26/h4-7,14,20,31H,8-13,15,27H2,1-3H3,(H,28,32)
• InChIKey: RPIPOWRSJCJWLJ-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 142.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.69
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[amino(hydroxy)methyl]-5-[(2-fluorobenzoyl)amino]thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decane-8-carboxylate?

The IUPAC name of tert-butyl 2-[4-[amino(hydroxy)methyl]-5-[(2-fluorobenzoyl)amino]thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 144743157) is tert-butyl 2-[4-[amino(hydroxy)methyl]-5-[(2-fluorobenzoyl)amino]thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[amino(hydroxy)methyl]-5-[(2-fluorobenzoyl)amino]thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[amino(hydroxy)methyl]-5-[(2-fluorobenzoyl)amino]thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CCN(S(=O)(=O)c1cc(C(N)O)c(NC(=O)c3ccccc3F)s1)C2.

What is the InChIKey of tert-butyl 2-[4-[amino(hydroxy)methyl]-5-[(2-fluorobenzoyl)amino]thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decane-8-carboxylate?

The InChIKey is RPIPOWRSJCJWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O6S2/c1-24(2,3)36-23(33)29-11-8-25(9-12-29)10-13-30(15-25)38(34,35)19-14-17(20(27)31)22(37-19)28-21(32)16-6-4-5-7-18(16)26/h4-7,14,20,31H,8-13,15,27H2,1-3H3,(H,28,32).

What are the key properties of tert-butyl 2-[4-[amino(hydroxy)methyl]-5-[(2-fluorobenzoyl)amino]thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decane-8-carboxylate?

tert-butyl 2-[4-[amino(hydroxy)methyl]-5-[(2-fluorobenzoyl)amino]thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 568.69 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[amino(hydroxy)methyl]-5-[(2-fluorobenzoyl)amino]thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 144743157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).