3'-[acetyl(benzyl)amino]-6'-[benzyl-(2,2,2-trifluoroacetyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C54H57F3N5O8P — CID 58058075

About 3'-[acetyl(benzyl)amino]-6'-[benzyl-(2,2,2-trifluoroacetyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

3'-[acetyl(benzyl)amino]-6'-[benzyl-(2,2,2-trifluoroacetyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 58058075) has the molecular formula C54H57F3N5O8P and a molecular weight of 992.04 g/mol. Its IUPAC name is 3'-[acetyl(benzyl)amino]-6'-[benzyl-(2,2,2-trifluoroacetyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

• Compound Name: 3'-[acetyl(benzyl)amino]-6'-[benzyl-(2,2,2-trifluoroacetyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
• PubChem CID: 58058075
• Molecular Formula: C54H57F3N5O8P
• Molecular Weight: 992.04 g/mol
• Exact Mass: 991.39
• IUPAC Name: 3'-[acetyl(benzyl)amino]-6'-[benzyl-(2,2,2-trifluoroacetyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
• SMILES: CC(=O)N(Cc1ccccc1)c1ccc2c(c1)Oc1cc(N(Cc3ccccc3)C(=O)C(F)(F)F)ccc1C21OC(=O)c2ccc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc21
• InChI: InChI=1S/C54H57F3N5O8P/c1-36(2)62(37(3)4)71(68-30-16-27-58)67-29-15-7-6-14-28-59-50(64)41-21-24-44-47(31-41)53(70-51(44)65)45-25-22-42(60(38(5)63)34-39-17-10-8-11-18-39)32-48(45)69-49-33-43(23-26-46(49)53)61(52(66)54(55,56)57)35-40-19-12-9-13-20-40/h8-13,17-26,31-33,36-37H,6-7,14-16,28-30,34-35H2,1-5H3,(H,59,64)
• InChIKey: QRUBFBKOLCGAKW-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 150.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.04
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-[acetyl(benzyl)amino]-6'-[benzyl-(2,2,2-trifluoroacetyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The IUPAC name of 3'-[acetyl(benzyl)amino]-6'-[benzyl-(2,2,2-trifluoroacetyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 58058075) is 3'-[acetyl(benzyl)amino]-6'-[benzyl-(2,2,2-trifluoroacetyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

What is the SMILES notation for 3'-[acetyl(benzyl)amino]-6'-[benzyl-(2,2,2-trifluoroacetyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The canonical SMILES for 3'-[acetyl(benzyl)amino]-6'-[benzyl-(2,2,2-trifluoroacetyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is CC(=O)N(Cc1ccccc1)c1ccc2c(c1)Oc1cc(N(Cc3ccccc3)C(=O)C(F)(F)F)ccc1C21OC(=O)c2ccc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc21.

What is the InChIKey of 3'-[acetyl(benzyl)amino]-6'-[benzyl-(2,2,2-trifluoroacetyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The InChIKey is QRUBFBKOLCGAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H57F3N5O8P/c1-36(2)62(37(3)4)71(68-30-16-27-58)67-29-15-7-6-14-28-59-50(64)41-21-24-44-47(31-41)53(70-51(44)65)45-25-22-42(60(38(5)63)34-39-17-10-8-11-18-39)32-48(45)69-49-33-43(23-26-46(49)53)61(52(66)54(55,56)57)35-40-19-12-9-13-20-40/h8-13,17-26,31-33,36-37H,6-7,14-16,28-30,34-35H2,1-5H3,(H,59,64).

What are the key properties of 3'-[acetyl(benzyl)amino]-6'-[benzyl-(2,2,2-trifluoroacetyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

3'-[acetyl(benzyl)amino]-6'-[benzyl-(2,2,2-trifluoroacetyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 992.04 g/mol, XLogP of 11.49, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-[acetyl(benzyl)amino]-6'-[benzyl-(2,2,2-trifluoroacetyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 58058075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).