bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[14-[4-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-1-yl]tetradecanoylamino]ethyl]-methylazanium

C60H91FN9O7+ — CID 176816971

About bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[14-[4-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-1-yl]tetradecanoylamino]ethyl]-methylazanium

bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[14-[4-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-1-yl]tetradecanoylamino]ethyl]-methylazanium (PubChem CID 176816971) has the molecular formula C60H91FN9O7+ and a molecular weight of 1069.44 g/mol. Its IUPAC name is bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[14-[4-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-1-yl]tetradecanoylamino]ethyl]-methylazanium.

Molecular Properties

• Compound Name: bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[14-[4-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-1-yl]tetradecanoylamino]ethyl]-methylazanium
• PubChem CID: 176816971
• Molecular Formula: C60H91FN9O7+
• Molecular Weight: 1069.44 g/mol
• Exact Mass: 1068.70
• IUPAC Name: bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[14-[4-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-1-yl]tetradecanoylamino]ethyl]-methylazanium
• SMILES: COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2CC(C)(C)Cc2cn(CCCCCCCCCCCCCC(=O)NCC[N+](C)(CCC(=O)NCCN)CCC(=O)NCCN)nn2)c1
• InChI: InChI=1S/C60H90FN9O7/c1-60(2,41-48-37-45(20-24-52(48)54-39-50(76-4)23-25-55(54)61)44-77-51-18-16-17-47(38-51)53(40-59(74)75)46-21-22-46)42-49-43-69(68-67-49)33-15-13-11-9-7-5-6-8-10-12-14-19-56(71)66-32-36-70(3,34-26-57(72)64-30-28-62)35-27-58(73)65-31-29-63/h16-18,20,23-25,37-39,43,46,53H,5-15,19,21-22,26-36,40-42,44,62-63H2,1-4H3,(H3-,64,65,66,71,72,73,74,75)/p+1/t53-/m0/s1
• InChIKey: NBDNFKQFZFKYPY-DTSDQNDWSA-O
• XLogP: 8.63
• TPSA: 225.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 40
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1069.44
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-[14-[4-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-1-yl]tetradecanoylamino]ethyl]-methylazanium?

The IUPAC name of bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[14-[4-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-1-yl]tetradecanoylamino]ethyl]-methylazanium (CID 176816971) is bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[14-[4-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-1-yl]tetradecanoylamino]ethyl]-methylazanium.

What is the SMILES notation for bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[14-[4-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-1-yl]tetradecanoylamino]ethyl]-methylazanium?

The canonical SMILES for bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[14-[4-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-1-yl]tetradecanoylamino]ethyl]-methylazanium is COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2CC(C)(C)Cc2cn(CCCCCCCCCCCCCC(=O)NCC[N+](C)(CCC(=O)NCCN)CCC(=O)NCCN)nn2)c1.

What is the InChIKey of bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[14-[4-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-1-yl]tetradecanoylamino]ethyl]-methylazanium?

The InChIKey is NBDNFKQFZFKYPY-DTSDQNDWSA-O. The full InChI is InChI=1S/C60H90FN9O7/c1-60(2,41-48-37-45(20-24-52(48)54-39-50(76-4)23-25-55(54)61)44-77-51-18-16-17-47(38-51)53(40-59(74)75)46-21-22-46)42-49-43-69(68-67-49)33-15-13-11-9-7-5-6-8-10-12-14-19-56(71)66-32-36-70(3,34-26-57(72)64-30-28-62)35-27-58(73)65-31-29-63/h16-18,20,23-25,37-39,43,46,53H,5-15,19,21-22,26-36,40-42,44,62-63H2,1-4H3,(H3-,64,65,66,71,72,73,74,75)/p+1/t53-/m0/s1.

What are the key properties of bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[14-[4-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-1-yl]tetradecanoylamino]ethyl]-methylazanium?

bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[14-[4-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-1-yl]tetradecanoylamino]ethyl]-methylazanium has a molecular weight of 1069.44 g/mol, XLogP of 8.63, 40 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[14-[4-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-1-yl]tetradecanoylamino]ethyl]-methylazanium is sourced from PubChem (CID 176816971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).