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

C80H96F6N18O14 — CID 155719467

IUPACbis([2-[[1-(2-amino-2-oxoethyl)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate)
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OC[N+]1(CC(N)=O)CCC(c2ccc3[nH]c(-c4cn5ncnc5c(C)c4C)c(C(C)C)c3c2)CC1.CNCC(=O)OCc1cccnc1N(C)C(=O)OC[N+]1(CC(N)=O)CCC(c2ccc3[nH]c(-c4cn5ncnc5c(C)c4C)c(C(C)C)c3c2)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C38H47N9O5.2C2HF3O2/c2*1-23(2)34-29-16-27(9-10-31(29)44-35(34)30-18-46-36(42-21-43-46)25(4)24(30)3)26-11-14-47(15-12-26,19-32(39)48)22-52-38(50)45(6)37-28(8-7-13-41-37)20-51-33(49)17-40-5;2*3-2(4,5)1(6)7/h2*7-10,13,16,18,21,23,26,40,44H,11-12,14-15,17,19-20,22H2,1-6H3,(H-,39,48);2*(H,6,7)
InChIKeySGNCKUZEDFMXHV-UHFFFAOYSA-N
MW1647.75 g/mol
LogP7.97
Rot. Bonds24

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

bis([2-[[1-(2-amino-2-oxoethyl)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate) (PubChem CID 155719467) has the molecular formula C80H96F6N18O14 and a molecular weight of 1647.75 g/mol. Its IUPAC name is bis([2-[[1-(2-amino-2-oxoethyl)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namebis([2-[[1-(2-amino-2-oxoethyl)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate)
PubChem CID155719467
Molecular FormulaC80H96F6N18O14
Molecular Weight1647.75 g/mol
Exact Mass1646.73
IUPAC Namebis([2-[[1-(2-amino-2-oxoethyl)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate)
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OC[N+]1(CC(N)=O)CCC(c2ccc3[nH]c(-c4cn5ncnc5c(C)c4C)c(C(C)C)c3c2)CC1.CNCC(=O)OCc1cccnc1N(C)C(=O)OC[N+]1(CC(N)=O)CCC(c2ccc3[nH]c(-c4cn5ncnc5c(C)c4C)c(C(C)C)c3c2)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C38H47N9O5.2C2HF3O2/c2*1-23(2)34-29-16-27(9-10-31(29)44-35(34)30-18-46-36(42-21-43-46)25(4)24(30)3)26-11-14-47(15-12-26,19-32(39)48)22-52-38(50)45(6)37-28(8-7-13-41-37)20-51-33(49)17-40-5;2*3-2(4,5)1(6)7/h2*7-10,13,16,18,21,23,26,40,44H,11-12,14-15,17,19-20,22H2,1-6H3,(H-,39,48);2*(H,6,7)
InChIKeySGNCKUZEDFMXHV-UHFFFAOYSA-N
XLogP7.97
TPSA419.92 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001647.75
LogP ≤ 57.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of bis([2-[[1-(2-amino-2-oxoethyl)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate)?
The IUPAC name of bis([2-[[1-(2-amino-2-oxoethyl)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate) (CID 155719467) is bis([2-[[1-(2-amino-2-oxoethyl)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate).
What is the SMILES notation for bis([2-[[1-(2-amino-2-oxoethyl)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate)?
The canonical SMILES for bis([2-[[1-(2-amino-2-oxoethyl)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate) is CNCC(=O)OCc1cccnc1N(C)C(=O)OC[N+]1(CC(N)=O)CCC(c2ccc3[nH]c(-c4cn5ncnc5c(C)c4C)c(C(C)C)c3c2)CC1.CNCC(=O)OCc1cccnc1N(C)C(=O)OC[N+]1(CC(N)=O)CCC(c2ccc3[nH]c(-c4cn5ncnc5c(C)c4C)c(C(C)C)c3c2)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of bis([2-[[1-(2-amino-2-oxoethyl)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate)?
The InChIKey is SGNCKUZEDFMXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H47N9O5.2C2HF3O2/c2*1-23(2)34-29-16-27(9-10-31(29)44-35(34)30-18-46-36(42-21-43-46)25(4)24(30)3)26-11-14-47(15-12-26,19-32(39)48)22-52-38(50)45(6)37-28(8-7-13-41-37)20-51-33(49)17-40-5;2*3-2(4,5)1(6)7/h2*7-10,13,16,18,21,23,26,40,44H,11-12,14-15,17,19-20,22H2,1-6H3,(H-,39,48);2*(H,6,7).
What are the key properties of bis([2-[[1-(2-amino-2-oxoethyl)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate)?
bis([2-[[1-(2-amino-2-oxoethyl)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate) has a molecular weight of 1647.75 g/mol, XLogP of 7.97, 24 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2-[[1-(2-amino-2-oxoethyl)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-ium-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 155719467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).