2-[2-[2-[9-[3-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy]ethoxy]ethoxy-propan-2-ylphosphinic acid

C58H91N6O16P — CID 158843228

About 2-[2-[2-[9-[3-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy]ethoxy]ethoxy-propan-2-ylphosphinic acid

2-[2-[2-[9-[3-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy]ethoxy]ethoxy-propan-2-ylphosphinic acid (PubChem CID 158843228) has the molecular formula C58H91N6O16P and a molecular weight of 1159.37 g/mol. Its IUPAC name is 2-[2-[2-[9-[3-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy]ethoxy]ethoxy-propan-2-ylphosphinic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[9-[3-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy]ethoxy]ethoxy-propan-2-ylphosphinic acid
• PubChem CID: 158843228
• Molecular Formula: C58H91N6O16P
• Molecular Weight: 1159.37 g/mol
• Exact Mass: 1158.62
• IUPAC Name: 2-[2-[2-[9-[3-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy]ethoxy]ethoxy-propan-2-ylphosphinic acid
• SMILES: CC(C)OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCNC(=O)CCOCCOCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCCCC(=O)CCCOCCOCCOCCOP(=O)(O)C(C)C)c1ccccc1-2
• InChI: InChI=1S/C58H91N6O16P/c1-45(2)79-44-48-41-50(66)43-62(48)55(68)21-6-5-13-24-59-54(67)23-27-73-30-33-76-35-36-77-34-31-74-28-25-64-58-51-18-9-7-15-47(51)42-63(53-20-11-10-19-52(53)57(58)60-61-64)56(69)22-12-8-16-49(65)17-14-26-72-29-32-75-37-38-78-39-40-80-81(70,71)46(3)4/h7,9-11,15,18-20,45-46,48,50,66H,5-6,8,12-14,16-17,21-44H2,1-4H3,(H,59,67)(H,70,71)/t48-,50+/m0/s1
• InChIKey: CPROPHFPPUIBPE-GGNURQMMSA-N
• XLogP: 6.55
• TPSA: 258.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 44
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.37
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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 2-[2-[2-[9-[3-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy]ethoxy]ethoxy-propan-2-ylphosphinic acid?

The IUPAC name of 2-[2-[2-[9-[3-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy]ethoxy]ethoxy-propan-2-ylphosphinic acid (CID 158843228) is 2-[2-[2-[9-[3-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy]ethoxy]ethoxy-propan-2-ylphosphinic acid.

What is the SMILES notation for 2-[2-[2-[9-[3-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy]ethoxy]ethoxy-propan-2-ylphosphinic acid?

The canonical SMILES for 2-[2-[2-[9-[3-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy]ethoxy]ethoxy-propan-2-ylphosphinic acid is CC(C)OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCNC(=O)CCOCCOCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCCCC(=O)CCCOCCOCCOCCOP(=O)(O)C(C)C)c1ccccc1-2.

What is the InChIKey of 2-[2-[2-[9-[3-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy]ethoxy]ethoxy-propan-2-ylphosphinic acid?

The InChIKey is CPROPHFPPUIBPE-GGNURQMMSA-N. The full InChI is InChI=1S/C58H91N6O16P/c1-45(2)79-44-48-41-50(66)43-62(48)55(68)21-6-5-13-24-59-54(67)23-27-73-30-33-76-35-36-77-34-31-74-28-25-64-58-51-18-9-7-15-47(51)42-63(53-20-11-10-19-52(53)57(58)60-61-64)56(69)22-12-8-16-49(65)17-14-26-72-29-32-75-37-38-78-39-40-80-81(70,71)46(3)4/h7,9-11,15,18-20,45-46,48,50,66H,5-6,8,12-14,16-17,21-44H2,1-4H3,(H,59,67)(H,70,71)/t48-,50+/m0/s1.

What are the key properties of 2-[2-[2-[9-[3-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy]ethoxy]ethoxy-propan-2-ylphosphinic acid?

2-[2-[2-[9-[3-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy]ethoxy]ethoxy-propan-2-ylphosphinic acid has a molecular weight of 1159.37 g/mol, XLogP of 6.55, 44 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[9-[3-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,9-dioxononoxy]ethoxy]ethoxy]ethoxy-propan-2-ylphosphinic acid is sourced from PubChem (CID 158843228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).