bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[9-[1-[2-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenoxy]-2-methylpropyl]triazol-4-yl]nonanoylamino]ethyl]-methylazanium

C54H79FN9O8+ — CID 176816867

About bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[9-[1-[2-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenoxy]-2-methylpropyl]triazol-4-yl]nonanoylamino]ethyl]-methylazanium

bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[9-[1-[2-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenoxy]-2-methylpropyl]triazol-4-yl]nonanoylamino]ethyl]-methylazanium (PubChem CID 176816867) has the molecular formula C54H79FN9O8+ and a molecular weight of 1001.28 g/mol. Its IUPAC name is bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[9-[1-[2-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenoxy]-2-methylpropyl]triazol-4-yl]nonanoylamino]ethyl]-methylazanium.

Molecular Properties

• Compound Name: bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[9-[1-[2-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenoxy]-2-methylpropyl]triazol-4-yl]nonanoylamino]ethyl]-methylazanium
• PubChem CID: 176816867
• Molecular Formula: C54H79FN9O8+
• Molecular Weight: 1001.28 g/mol
• Exact Mass: 1000.60
• IUPAC Name: bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[9-[1-[2-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenoxy]-2-methylpropyl]triazol-4-yl]nonanoylamino]ethyl]-methylazanium
• SMILES: COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2OC(C)(C)Cn2cc(CCCCCCCCC(=O)NCC[N+](C)(CCC(=O)NCCN)CCC(=O)NCCN)nn2)c1
• InChI: InChI=1S/C54H78FN9O8/c1-54(2,72-49-32-39(16-20-45(49)47-34-43(70-4)19-21-48(47)55)37-71-44-14-11-12-41(33-44)46(35-53(68)69)40-17-18-40)38-63-36-42(61-62-63)13-9-7-5-6-8-10-15-50(65)60-28-31-64(3,29-22-51(66)58-26-24-56)30-23-52(67)59-27-25-57/h11-12,14,16,19-21,32-34,36,40,46H,5-10,13,15,17-18,22-31,35,37-38,56-57H2,1-4H3,(H3-,58,59,60,65,66,67,68,69)/p+1/t46-/m0/s1
• InChIKey: AUWYOQLXMMLYQK-DXQCBLCSSA-O
• XLogP: 6.26
• TPSA: 235.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1001.28
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[9-[1-[2-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenoxy]-2-methylpropyl]triazol-4-yl]nonanoylamino]ethyl]-methylazanium?

The IUPAC name of bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[9-[1-[2-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenoxy]-2-methylpropyl]triazol-4-yl]nonanoylamino]ethyl]-methylazanium (CID 176816867) is bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[9-[1-[2-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenoxy]-2-methylpropyl]triazol-4-yl]nonanoylamino]ethyl]-methylazanium.

What is the SMILES notation for bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[9-[1-[2-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenoxy]-2-methylpropyl]triazol-4-yl]nonanoylamino]ethyl]-methylazanium?

The canonical SMILES for bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[9-[1-[2-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenoxy]-2-methylpropyl]triazol-4-yl]nonanoylamino]ethyl]-methylazanium is COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2OC(C)(C)Cn2cc(CCCCCCCCC(=O)NCC[N+](C)(CCC(=O)NCCN)CCC(=O)NCCN)nn2)c1.

What is the InChIKey of bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[9-[1-[2-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenoxy]-2-methylpropyl]triazol-4-yl]nonanoylamino]ethyl]-methylazanium?

The InChIKey is AUWYOQLXMMLYQK-DXQCBLCSSA-O. The full InChI is InChI=1S/C54H78FN9O8/c1-54(2,72-49-32-39(16-20-45(49)47-34-43(70-4)19-21-48(47)55)37-71-44-14-11-12-41(33-44)46(35-53(68)69)40-17-18-40)38-63-36-42(61-62-63)13-9-7-5-6-8-10-15-50(65)60-28-31-64(3,29-22-51(66)58-26-24-56)30-23-52(67)59-27-25-57/h11-12,14,16,19-21,32-34,36,40,46H,5-10,13,15,17-18,22-31,35,37-38,56-57H2,1-4H3,(H3-,58,59,60,65,66,67,68,69)/p+1/t46-/m0/s1.

What are the key properties of bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[9-[1-[2-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenoxy]-2-methylpropyl]triazol-4-yl]nonanoylamino]ethyl]-methylazanium?

bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[9-[1-[2-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenoxy]-2-methylpropyl]triazol-4-yl]nonanoylamino]ethyl]-methylazanium has a molecular weight of 1001.28 g/mol, XLogP of 6.26, 35 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[9-[1-[2-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenoxy]-2-methylpropyl]triazol-4-yl]nonanoylamino]ethyl]-methylazanium is sourced from PubChem (CID 176816867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).