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

C55H81FN9O11+ — CID 176817031

IUPACbis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[[2-[2-[2-[2-[[1-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]-methylazanium
SMILESCOc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2CC(C)(C)Cn2cc(COCCOCCOCCOCC(=O)NCC[N+](C)(CCC(=O)NCCN)CCC(=O)NCCN)nn2)c1
InChIInChI=1S/C55H80FN9O11/c1-55(2,34-43-30-40(8-12-47(43)49-32-45(71-4)11-13-50(49)56)36-76-46-7-5-6-42(31-46)48(33-54(69)70)41-9-10-41)39-64-35-44(62-63-64)37-74-28-26-72-24-25-73-27-29-75-38-53(68)61-20-23-65(3,21-14-51(66)59-18-16-57)22-15-52(67)60-19-17-58/h5-8,11-13,30-32,35,41,48H,9-10,14-29,33-34,36-39,57-58H2,1-4H3,(H3-,59,60,61,66,67,68,69,70)/p+1/t48-/m0/s1
InChIKeyYWPYNUZOJZVDNT-DYVQZXGMSA-O
MW1063.30 g/mol
LogP3.97
Rot. Bonds39

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

bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[[2-[2-[2-[2-[[1-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]-methylazanium (PubChem CID 176817031) has the molecular formula C55H81FN9O11+ and a molecular weight of 1063.30 g/mol. Its IUPAC name is bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[[2-[2-[2-[2-[[1-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]-methylazanium.

Molecular Properties

Compound Namebis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[[2-[2-[2-[2-[[1-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]-methylazanium
PubChem CID176817031
Molecular FormulaC55H81FN9O11+
Molecular Weight1063.30 g/mol
Exact Mass1062.60
IUPAC Namebis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[[2-[2-[2-[2-[[1-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]-methylazanium
SMILESCOc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2CC(C)(C)Cn2cc(COCCOCCOCCOCC(=O)NCC[N+](C)(CCC(=O)NCCN)CCC(=O)NCCN)nn2)c1
InChIInChI=1S/C55H80FN9O11/c1-55(2,34-43-30-40(8-12-47(43)49-32-45(71-4)11-13-50(49)56)36-76-46-7-5-6-42(31-46)48(33-54(69)70)41-9-10-41)39-64-35-44(62-63-64)37-74-28-26-72-24-25-73-27-29-75-38-53(68)61-20-23-65(3,21-14-51(66)59-18-16-57)22-15-52(67)60-19-17-58/h5-8,11-13,30-32,35,41,48H,9-10,14-29,33-34,36-39,57-58H2,1-4H3,(H3-,59,60,61,66,67,68,69,70)/p+1/t48-/m0/s1
InChIKeyYWPYNUZOJZVDNT-DYVQZXGMSA-O
XLogP3.97
TPSA262.73 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds39
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.30
LogP ≤ 53.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[[2-[2-[2-[2-[[1-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]-methylazanium with MolForge

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Related Compounds

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
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
(3S)-3-[3-[[3-[3-[1-[15-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-15-oxopentadecyl]triazol-4-yl]-2,2-dimethylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 176816874
(3S)-3-[3-[[3-[1-[4-[13-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-13-oxotridecyl]triazol-1-yl]-2-methylpropan-2-yl]oxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 176816863
(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[1-(4-hexyltriazol-1-yl)-2-methylpropan-2-yl]phenyl]methoxy]phenyl]propanoic acid
CID 170654390
4-cyclopropyl-4-[3-[[3-(2,2-dimethylbut-3-enyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butan-2-one;ethane
CID 143789135
3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[2-(4-hexyltriazol-1-yl)propan-2-yl]phenyl]methoxy]phenyl]propanoic acid
CID 174201391
3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598921
(3R)-3-[3-[[3-(1-azido-2-methylpropan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 176653292
bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[7-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]heptanoylamino]ethyl]-methylazanium
CID 176817032
3-cyclopropyl-3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598961
3-[3-[[6-chloro-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118645796

Frequently Asked Questions

What is the IUPAC name of bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[[2-[2-[2-[2-[[1-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]-methylazanium?
The IUPAC name of bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[[2-[2-[2-[2-[[1-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]-methylazanium (CID 176817031) is bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[[2-[2-[2-[2-[[1-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]-methylazanium.
What is the SMILES notation for bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[[2-[2-[2-[2-[[1-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]-methylazanium?
The canonical SMILES for bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[[2-[2-[2-[2-[[1-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]-methylazanium is COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2CC(C)(C)Cn2cc(COCCOCCOCCOCC(=O)NCC[N+](C)(CCC(=O)NCCN)CCC(=O)NCCN)nn2)c1.
What is the InChIKey of bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[[2-[2-[2-[2-[[1-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]-methylazanium?
The InChIKey is YWPYNUZOJZVDNT-DYVQZXGMSA-O. The full InChI is InChI=1S/C55H80FN9O11/c1-55(2,34-43-30-40(8-12-47(43)49-32-45(71-4)11-13-50(49)56)36-76-46-7-5-6-42(31-46)48(33-54(69)70)41-9-10-41)39-64-35-44(62-63-64)37-74-28-26-72-24-25-73-27-29-75-38-53(68)61-20-23-65(3,21-14-51(66)59-18-16-57)22-15-52(67)60-19-17-58/h5-8,11-13,30-32,35,41,48H,9-10,14-29,33-34,36-39,57-58H2,1-4H3,(H3-,59,60,61,66,67,68,69,70)/p+1/t48-/m0/s1.
What are the key properties of bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[[2-[2-[2-[2-[[1-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]-methylazanium?
bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[[2-[2-[2-[2-[[1-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]-methylazanium has a molecular weight of 1063.30 g/mol, XLogP of 3.97, 39 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[[2-[2-[2-[2-[[1-[3-[5-[[3-[(1S)-2-carboxy-1-cyclopropylethyl]phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]-methylazanium is sourced from PubChem (CID 176817031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).