tris([2-[[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);tris(2,2,2-trifluoroacetate)

C120H144F9N27O21 — CID 155719469

IUPACtris([2-[[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);tris(2,2,2-trifluoroacetate)
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OC[n+]1cnn2cc(-c3[nH]c4ccc(C5CCN(CC(N)=O)CC5)cc4c3C(C)C)c(C)c(C)c21.CNCC(=O)OCc1cccnc1N(C)C(=O)OC[n+]1cnn2cc(-c3[nH]c4ccc(C5CCN(CC(N)=O)CC5)cc4c3C(C)C)c(C)c(C)c21.CNCC(=O)OCc1cccnc1N(C)C(=O)OC[n+]1cnn2cc(-c3[nH]c4ccc(C5CCN(CC(N)=O)CC5)cc4c3C(C)C)c(C)c(C)c21.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/3C38H47N9O5.3C2HF3O2/c3*1-23(2)34-29-16-27(26-11-14-45(15-12-26)19-32(39)48)9-10-31(29)43-35(34)30-18-47-37(25(4)24(30)3)46(21-42-47)22-52-38(50)44(6)36-28(8-7-13-41-36)20-51-33(49)17-40-5;3*3-2(4,5)1(6)7/h3*7-10,13,16,18,21,23,26,40,43H,11-12,14-15,17,19-20,22H2,1-6H3,(H-,39,48);3*(H,6,7)
InChIKeyWWJJIRXKAWKYNW-UHFFFAOYSA-N
MW2471.62 g/mol
LogP10.09
Rot. Bonds36

About tris([2-[[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);tris(2,2,2-trifluoroacetate)

tris([2-[[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);tris(2,2,2-trifluoroacetate) (PubChem CID 155719469) has the molecular formula C120H144F9N27O21 and a molecular weight of 2471.62 g/mol. Its IUPAC name is tris([2-[[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);tris(2,2,2-trifluoroacetate).

Molecular Properties

Compound Nametris([2-[[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);tris(2,2,2-trifluoroacetate)
PubChem CID155719469
Molecular FormulaC120H144F9N27O21
Molecular Weight2471.62 g/mol
Exact Mass2470.09
IUPAC Nametris([2-[[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);tris(2,2,2-trifluoroacetate)
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OC[n+]1cnn2cc(-c3[nH]c4ccc(C5CCN(CC(N)=O)CC5)cc4c3C(C)C)c(C)c(C)c21.CNCC(=O)OCc1cccnc1N(C)C(=O)OC[n+]1cnn2cc(-c3[nH]c4ccc(C5CCN(CC(N)=O)CC5)cc4c3C(C)C)c(C)c(C)c21.CNCC(=O)OCc1cccnc1N(C)C(=O)OC[n+]1cnn2cc(-c3[nH]c4ccc(C5CCN(CC(N)=O)CC5)cc4c3C(C)C)c(C)c(C)c21.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/3C38H47N9O5.3C2HF3O2/c3*1-23(2)34-29-16-27(26-11-14-45(15-12-26)19-32(39)48)9-10-31(29)43-35(34)30-18-47-37(25(4)24(30)3)46(21-42-47)22-52-38(50)44(6)36-28(8-7-13-41-36)20-51-33(49)17-40-5;3*3-2(4,5)1(6)7/h3*7-10,13,16,18,21,23,26,40,43H,11-12,14-15,17,19-20,22H2,1-6H3,(H-,39,48);3*(H,6,7)
InChIKeyWWJJIRXKAWKYNW-UHFFFAOYSA-N
XLogP10.09
TPSA612.57 Ų
H-Bond Donors9
H-Bond Acceptors36
Rotatable Bonds36
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002471.62
LogP ≤ 510.09
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tris([2-[[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);tris(2,2,2-trifluoroacetate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris([2-[[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);tris(2,2,2-trifluoroacetate)?
The IUPAC name of tris([2-[[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);tris(2,2,2-trifluoroacetate) (CID 155719469) is tris([2-[[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);tris(2,2,2-trifluoroacetate).
What is the SMILES notation for tris([2-[[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);tris(2,2,2-trifluoroacetate)?
The canonical SMILES for tris([2-[[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);tris(2,2,2-trifluoroacetate) is CNCC(=O)OCc1cccnc1N(C)C(=O)OC[n+]1cnn2cc(-c3[nH]c4ccc(C5CCN(CC(N)=O)CC5)cc4c3C(C)C)c(C)c(C)c21.CNCC(=O)OCc1cccnc1N(C)C(=O)OC[n+]1cnn2cc(-c3[nH]c4ccc(C5CCN(CC(N)=O)CC5)cc4c3C(C)C)c(C)c(C)c21.CNCC(=O)OCc1cccnc1N(C)C(=O)OC[n+]1cnn2cc(-c3[nH]c4ccc(C5CCN(CC(N)=O)CC5)cc4c3C(C)C)c(C)c(C)c21.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of tris([2-[[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);tris(2,2,2-trifluoroacetate)?
The InChIKey is WWJJIRXKAWKYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C38H47N9O5.3C2HF3O2/c3*1-23(2)34-29-16-27(26-11-14-45(15-12-26)19-32(39)48)9-10-31(29)43-35(34)30-18-47-37(25(4)24(30)3)46(21-42-47)22-52-38(50)44(6)36-28(8-7-13-41-36)20-51-33(49)17-40-5;3*3-2(4,5)1(6)7/h3*7-10,13,16,18,21,23,26,40,43H,11-12,14-15,17,19-20,22H2,1-6H3,(H-,39,48);3*(H,6,7).
What are the key properties of tris([2-[[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);tris(2,2,2-trifluoroacetate)?
tris([2-[[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);tris(2,2,2-trifluoroacetate) has a molecular weight of 2471.62 g/mol, XLogP of 10.09, 36 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tris([2-[[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);tris(2,2,2-trifluoroacetate) is sourced from PubChem (CID 155719469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).