[5-(2-aminoethylamino)-5-oxopentyl]-[3-(2-aminoethylamino)-3-oxopropyl]-[12-[1-[3-[[4-[(2R)-7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]piperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]triazol-4-yl]dodecyl]-methylazanium

C56H87F3N9O6+ — CID 176816922

IUPAC[5-(2-aminoethylamino)-5-oxopentyl]-[3-(2-aminoethylamino)-3-oxopropyl]-[12-[1-[3-[[4-[(2R)-7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]piperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]triazol-4-yl]dodecyl]-methylazanium
SMILESC[C@H](C(=O)O)[C@H](c1ccc2c(c1)O[C@@H](C1CCN(Cc3cc(-n4cc(CCCCCCCCCCCC[N+](C)(CCCCC(=O)NCCN)CCC(=O)NCCN)nn4)ccc3OC(F)(F)F)CC1)CC2)C1CC1
InChIInChI=1S/C56H86F3N9O6/c1-41(55(71)72)54(44-18-19-44)45-20-17-42-21-23-49(73-51(42)38-45)43-25-32-66(33-26-43)39-46-37-48(22-24-50(46)74-56(57,58)59)67-40-47(64-65-67)15-11-9-7-5-3-4-6-8-10-13-34-68(2,36-27-53(70)63-31-29-61)35-14-12-16-52(69)62-30-28-60/h17,20,22,24,37-38,40-41,43-44,49,54H,3-16,18-19,21,23,25-36,39,60-61H2,1-2H3,(H2-,62,63,69,70,71,72)/p+1/t41-,49+,54-,68?/m0/s1
InChIKeyKSDUNVZAKBNWMI-JZFYLLNLSA-O
MW1039.36 g/mol
LogP8.59
Rot. Bonds34

About [5-(2-aminoethylamino)-5-oxopentyl]-[3-(2-aminoethylamino)-3-oxopropyl]-[12-[1-[3-[[4-[(2R)-7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]piperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]triazol-4-yl]dodecyl]-methylazanium

[5-(2-aminoethylamino)-5-oxopentyl]-[3-(2-aminoethylamino)-3-oxopropyl]-[12-[1-[3-[[4-[(2R)-7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]piperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]triazol-4-yl]dodecyl]-methylazanium (PubChem CID 176816922) has the molecular formula C56H87F3N9O6+ and a molecular weight of 1039.36 g/mol. Its IUPAC name is [5-(2-aminoethylamino)-5-oxopentyl]-[3-(2-aminoethylamino)-3-oxopropyl]-[12-[1-[3-[[4-[(2R)-7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]piperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]triazol-4-yl]dodecyl]-methylazanium.

Molecular Properties

Compound Name[5-(2-aminoethylamino)-5-oxopentyl]-[3-(2-aminoethylamino)-3-oxopropyl]-[12-[1-[3-[[4-[(2R)-7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]piperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]triazol-4-yl]dodecyl]-methylazanium
PubChem CID176816922
Molecular FormulaC56H87F3N9O6+
Molecular Weight1039.36 g/mol
Exact Mass1038.67
IUPAC Name[5-(2-aminoethylamino)-5-oxopentyl]-[3-(2-aminoethylamino)-3-oxopropyl]-[12-[1-[3-[[4-[(2R)-7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]piperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]triazol-4-yl]dodecyl]-methylazanium
SMILESC[C@H](C(=O)O)[C@H](c1ccc2c(c1)O[C@@H](C1CCN(Cc3cc(-n4cc(CCCCCCCCCCCC[N+](C)(CCCCC(=O)NCCN)CCC(=O)NCCN)nn4)ccc3OC(F)(F)F)CC1)CC2)C1CC1
InChIInChI=1S/C56H86F3N9O6/c1-41(55(71)72)54(44-18-19-44)45-20-17-42-21-23-49(73-51(42)38-45)43-25-32-66(33-26-43)39-46-37-48(22-24-50(46)74-56(57,58)59)67-40-47(64-65-67)15-11-9-7-5-3-4-6-8-10-13-34-68(2,36-27-53(70)63-31-29-61)35-14-12-16-52(69)62-30-28-60/h17,20,22,24,37-38,40-41,43-44,49,54H,3-16,18-19,21,23,25-36,39,60-61H2,1-2H3,(H2-,62,63,69,70,71,72)/p+1/t41-,49+,54-,68?/m0/s1
InChIKeyKSDUNVZAKBNWMI-JZFYLLNLSA-O
XLogP8.59
TPSA199.95 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.36
LogP ≤ 58.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [5-(2-aminoethylamino)-5-oxopentyl]-[3-(2-aminoethylamino)-3-oxopropyl]-[12-[1-[3-[[4-[(2R)-7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]piperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]triazol-4-yl]dodecyl]-methylazanium with MolForge

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Related Compounds

(2S,3R)-3-[(2R)-2-[1-[[5-[4-[11-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-11-oxoundecyl]triazol-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 176816990
(2S,3R)-3-[(2R)-2-[1-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 170654418
(2S,3R)-3-cyclopropyl-2-methyl-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 170654468
(2S,3R)-3-[(2S)-2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 170654432
methyl (2R,3R)-3-[1'-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
CID 146225044
(2S,3R)-3-cyclopropyl-3-[1'-[(2-methoxy-5-methylphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
CID 147750485
3-cyclopropyl-3-[1'-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
CID 146225071
(2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[1-[5-(5-methylfuran-2-yl)-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
CID 146225203
(2S)-3-cyclopropyl-3-[2-[7-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 166667432
(2S)-3-[2-[7-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 166667415
methyl (2S,3R)-3-[2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate
CID 153288447
3-[2-[(1S,4S)-2-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 166658933

Frequently Asked Questions

What is the IUPAC name of [5-(2-aminoethylamino)-5-oxopentyl]-[3-(2-aminoethylamino)-3-oxopropyl]-[12-[1-[3-[[4-[(2R)-7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]piperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]triazol-4-yl]dodecyl]-methylazanium?
The IUPAC name of [5-(2-aminoethylamino)-5-oxopentyl]-[3-(2-aminoethylamino)-3-oxopropyl]-[12-[1-[3-[[4-[(2R)-7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]piperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]triazol-4-yl]dodecyl]-methylazanium (CID 176816922) is [5-(2-aminoethylamino)-5-oxopentyl]-[3-(2-aminoethylamino)-3-oxopropyl]-[12-[1-[3-[[4-[(2R)-7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]piperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]triazol-4-yl]dodecyl]-methylazanium.
What is the SMILES notation for [5-(2-aminoethylamino)-5-oxopentyl]-[3-(2-aminoethylamino)-3-oxopropyl]-[12-[1-[3-[[4-[(2R)-7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]piperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]triazol-4-yl]dodecyl]-methylazanium?
The canonical SMILES for [5-(2-aminoethylamino)-5-oxopentyl]-[3-(2-aminoethylamino)-3-oxopropyl]-[12-[1-[3-[[4-[(2R)-7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]piperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]triazol-4-yl]dodecyl]-methylazanium is C[C@H](C(=O)O)[C@H](c1ccc2c(c1)O[C@@H](C1CCN(Cc3cc(-n4cc(CCCCCCCCCCCC[N+](C)(CCCCC(=O)NCCN)CCC(=O)NCCN)nn4)ccc3OC(F)(F)F)CC1)CC2)C1CC1.
What is the InChIKey of [5-(2-aminoethylamino)-5-oxopentyl]-[3-(2-aminoethylamino)-3-oxopropyl]-[12-[1-[3-[[4-[(2R)-7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]piperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]triazol-4-yl]dodecyl]-methylazanium?
The InChIKey is KSDUNVZAKBNWMI-JZFYLLNLSA-O. The full InChI is InChI=1S/C56H86F3N9O6/c1-41(55(71)72)54(44-18-19-44)45-20-17-42-21-23-49(73-51(42)38-45)43-25-32-66(33-26-43)39-46-37-48(22-24-50(46)74-56(57,58)59)67-40-47(64-65-67)15-11-9-7-5-3-4-6-8-10-13-34-68(2,36-27-53(70)63-31-29-61)35-14-12-16-52(69)62-30-28-60/h17,20,22,24,37-38,40-41,43-44,49,54H,3-16,18-19,21,23,25-36,39,60-61H2,1-2H3,(H2-,62,63,69,70,71,72)/p+1/t41-,49+,54-,68?/m0/s1.
What are the key properties of [5-(2-aminoethylamino)-5-oxopentyl]-[3-(2-aminoethylamino)-3-oxopropyl]-[12-[1-[3-[[4-[(2R)-7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]piperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]triazol-4-yl]dodecyl]-methylazanium?
[5-(2-aminoethylamino)-5-oxopentyl]-[3-(2-aminoethylamino)-3-oxopropyl]-[12-[1-[3-[[4-[(2R)-7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]piperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]triazol-4-yl]dodecyl]-methylazanium has a molecular weight of 1039.36 g/mol, XLogP of 8.59, 34 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-aminoethylamino)-5-oxopentyl]-[3-(2-aminoethylamino)-3-oxopropyl]-[12-[1-[3-[[4-[(2R)-7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]piperidin-1-yl]methyl]-4-(trifluoromethoxy)phenyl]triazol-4-yl]dodecyl]-methylazanium is sourced from PubChem (CID 176816922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).