tert-butyl N-[[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexylcarbamoyl]phenyl]methyl]carbamate;ethane

C42H47N3O9 — CID 169149908

About tert-butyl N-[[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexylcarbamoyl]phenyl]methyl]carbamate;ethane

tert-butyl N-[[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexylcarbamoyl]phenyl]methyl]carbamate;ethane (PubChem CID 169149908) has the molecular formula C42H47N3O9 and a molecular weight of 737.85 g/mol. Its IUPAC name is tert-butyl N-[[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexylcarbamoyl]phenyl]methyl]carbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexylcarbamoyl]phenyl]methyl]carbamate;ethane
• PubChem CID: 169149908
• Molecular Formula: C42H47N3O9
• Molecular Weight: 737.85 g/mol
• Exact Mass: 737.33
• IUPAC Name: tert-butyl N-[[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexylcarbamoyl]phenyl]methyl]carbamate;ethane
• SMILES: CC.CC(C)(C)OC(=O)NCc1ccc(C(=O)NCCCCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)cc1
• InChI: InChI=1S/C40H41N3O9.C2H6/c1-39(2,3)52-38(49)43-23-24-8-10-25(11-9-24)35(46)41-18-6-4-5-7-19-42-36(47)26-12-15-29-32(20-26)40(51-37(29)48)30-16-13-27(44)21-33(30)50-34-22-28(45)14-17-31(34)40;1-2/h8-17,20-22,44-45H,4-7,18-19,23H2,1-3H3,(H,41,46)(H,42,47)(H,43,49);1-2H3
• InChIKey: LQILVSUMEOJMDQ-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 172.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.85
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexylcarbamoyl]phenyl]methyl]carbamate;ethane?

The IUPAC name of tert-butyl N-[[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexylcarbamoyl]phenyl]methyl]carbamate;ethane (CID 169149908) is tert-butyl N-[[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexylcarbamoyl]phenyl]methyl]carbamate;ethane.

What is the SMILES notation for tert-butyl N-[[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexylcarbamoyl]phenyl]methyl]carbamate;ethane?

The canonical SMILES for tert-butyl N-[[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexylcarbamoyl]phenyl]methyl]carbamate;ethane is CC.CC(C)(C)OC(=O)NCc1ccc(C(=O)NCCCCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)cc1.

What is the InChIKey of tert-butyl N-[[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexylcarbamoyl]phenyl]methyl]carbamate;ethane?

The InChIKey is LQILVSUMEOJMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N3O9.C2H6/c1-39(2,3)52-38(49)43-23-24-8-10-25(11-9-24)35(46)41-18-6-4-5-7-19-42-36(47)26-12-15-29-32(20-26)40(51-37(29)48)30-16-13-27(44)21-33(30)50-34-22-28(45)14-17-31(34)40;1-2/h8-17,20-22,44-45H,4-7,18-19,23H2,1-3H3,(H,41,46)(H,42,47)(H,43,49);1-2H3.

What are the key properties of tert-butyl N-[[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexylcarbamoyl]phenyl]methyl]carbamate;ethane?

tert-butyl N-[[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexylcarbamoyl]phenyl]methyl]carbamate;ethane has a molecular weight of 737.85 g/mol, XLogP of 7.44, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexylcarbamoyl]phenyl]methyl]carbamate;ethane is sourced from PubChem (CID 169149908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).