3-[2-methoxy-3-(1,6,6-trioxo-6λ6-thia-2,9-diazaspiro[4.5]decane-9-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

C28H30N4O7S — CID 88545402

About 3-[2-methoxy-3-(1,6,6-trioxo-6λ6-thia-2,9-diazaspiro[4.5]decane-9-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

3-[2-methoxy-3-(1,6,6-trioxo-6λ6-thia-2,9-diazaspiro[4.5]decane-9-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 88545402) has the molecular formula C28H30N4O7S and a molecular weight of 566.64 g/mol. Its IUPAC name is 3-[2-methoxy-3-(1,6,6-trioxo-6λ6-thia-2,9-diazaspiro[4.5]decane-9-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[2-methoxy-3-(1,6,6-trioxo-6λ6-thia-2,9-diazaspiro[4.5]decane-9-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 88545402
• Molecular Formula: C28H30N4O7S
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.18
• IUPAC Name: 3-[2-methoxy-3-(1,6,6-trioxo-6λ6-thia-2,9-diazaspiro[4.5]decane-9-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
• SMILES: CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCS(=O)(=O)C4(CCNC4=O)C3)c2OC)c(=O)c1=O)c1ccccc1
• InChI: InChI=1S/C28H30N4O7S/c1-3-19(17-8-5-4-6-9-17)30-21-22(24(34)23(21)33)31-20-11-7-10-18(25(20)39-2)26(35)32-14-15-40(37,38)28(16-32)12-13-29-27(28)36/h4-11,19,30-31H,3,12-16H2,1-2H3,(H,29,36)/t19-,28?/m1/s1
• InChIKey: LVEQDDQWNAVKRY-OJQMSQGESA-N
• XLogP: 1.73
• TPSA: 150.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-3-(1,6,6-trioxo-6λ6-thia-2,9-diazaspiro[4.5]decane-9-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[2-methoxy-3-(1,6,6-trioxo-6λ6-thia-2,9-diazaspiro[4.5]decane-9-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (CID 88545402) is 3-[2-methoxy-3-(1,6,6-trioxo-6λ6-thia-2,9-diazaspiro[4.5]decane-9-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[2-methoxy-3-(1,6,6-trioxo-6λ6-thia-2,9-diazaspiro[4.5]decane-9-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[2-methoxy-3-(1,6,6-trioxo-6λ6-thia-2,9-diazaspiro[4.5]decane-9-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCS(=O)(=O)C4(CCNC4=O)C3)c2OC)c(=O)c1=O)c1ccccc1.

What is the InChIKey of 3-[2-methoxy-3-(1,6,6-trioxo-6λ6-thia-2,9-diazaspiro[4.5]decane-9-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is LVEQDDQWNAVKRY-OJQMSQGESA-N. The full InChI is InChI=1S/C28H30N4O7S/c1-3-19(17-8-5-4-6-9-17)30-21-22(24(34)23(21)33)31-20-11-7-10-18(25(20)39-2)26(35)32-14-15-40(37,38)28(16-32)12-13-29-27(28)36/h4-11,19,30-31H,3,12-16H2,1-2H3,(H,29,36)/t19-,28?/m1/s1.

What are the key properties of 3-[2-methoxy-3-(1,6,6-trioxo-6λ6-thia-2,9-diazaspiro[4.5]decane-9-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?

3-[2-methoxy-3-(1,6,6-trioxo-6λ6-thia-2,9-diazaspiro[4.5]decane-9-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 566.64 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methoxy-3-(1,6,6-trioxo-6λ6-thia-2,9-diazaspiro[4.5]decane-9-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 88545402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).