tert-butyl 4-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate

C31H40ClN3O8S — CID 69287682

About tert-butyl 4-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate

tert-butyl 4-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate (PubChem CID 69287682) has the molecular formula C31H40ClN3O8S and a molecular weight of 650.19 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
• PubChem CID: 69287682
• Molecular Formula: C31H40ClN3O8S
• Molecular Weight: 650.19 g/mol
• Exact Mass: 649.22
• IUPAC Name: tert-butyl 4-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
• SMILES: CN1C(=O)N(C(CCC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)C1(C)C
• InChI: InChI=1S/C31H40ClN3O8S/c1-29(2,3)42-25(36)19-18-24(34-26(37)31(7,8)33(9)27(34)38)35(28(39)43-30(4,5)6)44(40,41)23-16-12-21(13-17-23)20-10-14-22(32)15-11-20/h10-17,24H,18-19H2,1-9H3
• InChIKey: OHVATMWCSROBAN-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 130.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.19
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?

The IUPAC name of tert-butyl 4-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate (CID 69287682) is tert-butyl 4-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate.

What is the SMILES notation for tert-butyl 4-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?

The canonical SMILES for tert-butyl 4-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate is CN1C(=O)N(C(CCC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)C1(C)C.

What is the InChIKey of tert-butyl 4-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?

The InChIKey is OHVATMWCSROBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN3O8S/c1-29(2,3)42-25(36)19-18-24(34-26(37)31(7,8)33(9)27(34)38)35(28(39)43-30(4,5)6)44(40,41)23-16-12-21(13-17-23)20-10-14-22(32)15-11-20/h10-17,24H,18-19H2,1-9H3.

What are the key properties of tert-butyl 4-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?

tert-butyl 4-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate has a molecular weight of 650.19 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate is sourced from PubChem (CID 69287682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).