3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-oxo-3-[[3-oxo-3'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-1,9'-xanthene]-5-yl]amino]propoxy]ethoxy]ethyl]propanamide

C54H61B2N3O13 — CID 159824406

About 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-oxo-3-[[3-oxo-3'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-1,9'-xanthene]-5-yl]amino]propoxy]ethoxy]ethyl]propanamide

3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-oxo-3-[[3-oxo-3'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-1,9'-xanthene]-5-yl]amino]propoxy]ethoxy]ethyl]propanamide (PubChem CID 159824406) has the molecular formula C54H61B2N3O13 and a molecular weight of 981.71 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-oxo-3-[[3-oxo-3'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-1,9'-xanthene]-5-yl]amino]propoxy]ethoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-oxo-3-[[3-oxo-3'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-1,9'-xanthene]-5-yl]amino]propoxy]ethoxy]ethyl]propanamide
• PubChem CID: 159824406
• Molecular Formula: C54H61B2N3O13
• Molecular Weight: 981.71 g/mol
• Exact Mass: 981.44
• IUPAC Name: 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-oxo-3-[[3-oxo-3'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-1,9'-xanthene]-5-yl]amino]propoxy]ethoxy]ethyl]propanamide
• SMILES: CC1(C)[C@@H]2C[C@H]1C1OB(c3ccc4c(c3)Oc3cc(B5OC6C[C@@H]7C[C@@H](C7(C)C)[C@]6(C)O5)ccc3C43OC(=O)c4cc(NC(=O)CCOCCOCCNC(=O)CCN5C(=O)C=CC5=O)ccc43)O[C@@]1(C)C2
• InChI: InChI=1S/C54H61B2N3O13/c1-50(2)31-23-39(50)48-52(5,29-31)71-56(70-48)33-8-11-38-41(27-33)67-40-26-32(55-69-43-25-30-24-42(51(30,3)4)53(43,6)72-55)7-10-37(40)54(38)36-12-9-34(28-35(36)49(64)68-54)58-45(61)16-19-65-21-22-66-20-17-57-44(60)15-18-59-46(62)13-14-47(59)63/h7-14,26-28,30-31,39,42-43,48H,15-25,29H2,1-6H3,(H,57,60)(H,58,61)/t30-,31+,39-,42-,43?,48?,52-,53-,54?/m0/s1
• InChIKey: QPLRXKHNZPHRKT-CHVNRTEQSA-N
• XLogP: 4.92
• TPSA: 186.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.71
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-oxo-3-[[3-oxo-3'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-1,9'-xanthene]-5-yl]amino]propoxy]ethoxy]ethyl]propanamide?

The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-oxo-3-[[3-oxo-3'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-1,9'-xanthene]-5-yl]amino]propoxy]ethoxy]ethyl]propanamide (CID 159824406) is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-oxo-3-[[3-oxo-3'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-1,9'-xanthene]-5-yl]amino]propoxy]ethoxy]ethyl]propanamide.

What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-oxo-3-[[3-oxo-3'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-1,9'-xanthene]-5-yl]amino]propoxy]ethoxy]ethyl]propanamide?

The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-oxo-3-[[3-oxo-3'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-1,9'-xanthene]-5-yl]amino]propoxy]ethoxy]ethyl]propanamide is CC1(C)[C@@H]2C[C@H]1C1OB(c3ccc4c(c3)Oc3cc(B5OC6C[C@@H]7C[C@@H](C7(C)C)[C@]6(C)O5)ccc3C43OC(=O)c4cc(NC(=O)CCOCCOCCNC(=O)CCN5C(=O)C=CC5=O)ccc43)O[C@@]1(C)C2.

What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-oxo-3-[[3-oxo-3'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-1,9'-xanthene]-5-yl]amino]propoxy]ethoxy]ethyl]propanamide?

The InChIKey is QPLRXKHNZPHRKT-CHVNRTEQSA-N. The full InChI is InChI=1S/C54H61B2N3O13/c1-50(2)31-23-39(50)48-52(5,29-31)71-56(70-48)33-8-11-38-41(27-33)67-40-26-32(55-69-43-25-30-24-42(51(30,3)4)53(43,6)72-55)7-10-37(40)54(38)36-12-9-34(28-35(36)49(64)68-54)58-45(61)16-19-65-21-22-66-20-17-57-44(60)15-18-59-46(62)13-14-47(59)63/h7-14,26-28,30-31,39,42-43,48H,15-25,29H2,1-6H3,(H,57,60)(H,58,61)/t30-,31+,39-,42-,43?,48?,52-,53-,54?/m0/s1.

What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-oxo-3-[[3-oxo-3'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-1,9'-xanthene]-5-yl]amino]propoxy]ethoxy]ethyl]propanamide?

3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-oxo-3-[[3-oxo-3'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-1,9'-xanthene]-5-yl]amino]propoxy]ethoxy]ethyl]propanamide has a molecular weight of 981.71 g/mol, XLogP of 4.92, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-oxo-3-[[3-oxo-3'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-1,9'-xanthene]-5-yl]amino]propoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 159824406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).