3-[2-[2-[2-[4',7'-dichloro-12-ethyl-10,10,22,22-tetramethyl-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-2'-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid

C48H55Cl2N3O11S — CID 175615422

About 3-[2-[2-[2-[4',7'-dichloro-12-ethyl-10,10,22,22-tetramethyl-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-2'-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[4',7'-dichloro-12-ethyl-10,10,22,22-tetramethyl-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-2'-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 175615422) has the molecular formula C48H55Cl2N3O11S and a molecular weight of 952.95 g/mol. Its IUPAC name is 3-[2-[2-[2-[4',7'-dichloro-12-ethyl-10,10,22,22-tetramethyl-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-2'-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[4',7'-dichloro-12-ethyl-10,10,22,22-tetramethyl-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-2'-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 175615422
• Molecular Formula: C48H55Cl2N3O11S
• Molecular Weight: 952.95 g/mol
• Exact Mass: 951.29
• IUPAC Name: 3-[2-[2-[2-[4',7'-dichloro-12-ethyl-10,10,22,22-tetramethyl-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-2'-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: CCC1=CC(C)(C)N2CCCc3c4c(cc1c32)C1(c2cc3c5c(c2O4)CCCN5C(C)(C)C=C3CS(=O)(=O)O)c2c(Cl)ccc(Cl)c2C(=O)N1OCCOCCOCCOCCC(=O)O
• InChI: InChI=1S/C48H55Cl2N3O11S/c1-6-28-25-46(2,3)51-14-7-9-30-41(51)32(28)23-34-43(30)64-44-31-10-8-15-52-42(31)33(29(26-47(52,4)5)27-65(57,58)59)24-35(44)48(34)40-37(50)12-11-36(49)39(40)45(56)53(48)63-22-21-62-20-19-61-18-17-60-16-13-38(54)55/h11-12,23-26H,6-10,13-22,27H2,1-5H3,(H,54,55)(H,57,58,59)
• InChIKey: WMKTWXPADFMIKC-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 164.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.95
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[4',7'-dichloro-12-ethyl-10,10,22,22-tetramethyl-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-2'-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[4',7'-dichloro-12-ethyl-10,10,22,22-tetramethyl-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-2'-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid (CID 175615422) is 3-[2-[2-[2-[4',7'-dichloro-12-ethyl-10,10,22,22-tetramethyl-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-2'-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[4',7'-dichloro-12-ethyl-10,10,22,22-tetramethyl-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-2'-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[4',7'-dichloro-12-ethyl-10,10,22,22-tetramethyl-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-2'-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid is CCC1=CC(C)(C)N2CCCc3c4c(cc1c32)C1(c2cc3c5c(c2O4)CCCN5C(C)(C)C=C3CS(=O)(=O)O)c2c(Cl)ccc(Cl)c2C(=O)N1OCCOCCOCCOCCC(=O)O.

What is the InChIKey of 3-[2-[2-[2-[4',7'-dichloro-12-ethyl-10,10,22,22-tetramethyl-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-2'-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is WMKTWXPADFMIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55Cl2N3O11S/c1-6-28-25-46(2,3)51-14-7-9-30-41(51)32(28)23-34-43(30)64-44-31-10-8-15-52-42(31)33(29(26-47(52,4)5)27-65(57,58)59)24-35(44)48(34)40-37(50)12-11-36(49)39(40)45(56)53(48)63-22-21-62-20-19-61-18-17-60-16-13-38(54)55/h11-12,23-26H,6-10,13-22,27H2,1-5H3,(H,54,55)(H,57,58,59).

What are the key properties of 3-[2-[2-[2-[4',7'-dichloro-12-ethyl-10,10,22,22-tetramethyl-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-2'-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[4',7'-dichloro-12-ethyl-10,10,22,22-tetramethyl-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-2'-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 952.95 g/mol, XLogP of 8.46, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[4',7'-dichloro-12-ethyl-10,10,22,22-tetramethyl-3'-oxo-20-(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-2'-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 175615422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).