bis([2-[1-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate)

C82H100F6N18O14 — CID 155719461

IUPACbis([2-[1-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate)
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[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(C)[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/2C39H49N9O5.2C2HF3O2/c2*1-23(2)35-30-17-28(10-11-32(30)45-36(35)31-19-47-37(43-22-44-47)25(4)24(31)3)27-12-15-48(16-13-27,20-33(40)49)26(5)53-39(51)46(7)38-29(9-8-14-42-38)21-52-34(50)18-41-6;2*3-2(4,5)1(6)7/h2*8-11,14,17,19,22-23,26-27,41,45H,12-13,15-16,18,20-21H2,1-7H3,(H-,40,49);2*(H,6,7)
InChIKeyYBRBZZJZCJEHCV-UHFFFAOYSA-N
MW1675.80 g/mol
LogP8.75
Rot. Bonds24

About bis([2-[1-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate)

bis([2-[1-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate) (PubChem CID 155719461) has the molecular formula C82H100F6N18O14 and a molecular weight of 1675.80 g/mol. Its IUPAC name is bis([2-[1-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namebis([2-[1-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate)
PubChem CID155719461
Molecular FormulaC82H100F6N18O14
Molecular Weight1675.80 g/mol
Exact Mass1674.76
IUPAC Namebis([2-[1-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate)
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[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(C)[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/2C39H49N9O5.2C2HF3O2/c2*1-23(2)35-30-17-28(10-11-32(30)45-36(35)31-19-47-37(43-22-44-47)25(4)24(31)3)27-12-15-48(16-13-27,20-33(40)49)26(5)53-39(51)46(7)38-29(9-8-14-42-38)21-52-34(50)18-41-6;2*3-2(4,5)1(6)7/h2*8-11,14,17,19,22-23,26-27,41,45H,12-13,15-16,18,20-21H2,1-7H3,(H-,40,49);2*(H,6,7)
InChIKeyYBRBZZJZCJEHCV-UHFFFAOYSA-N
XLogP8.75
TPSA419.92 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001675.80
LogP ≤ 58.75
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-[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]ethoxycarbonyl-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-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate)?
The IUPAC name of bis([2-[1-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate) (CID 155719461) is bis([2-[1-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate).
What is the SMILES notation for bis([2-[1-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate)?
The canonical SMILES for bis([2-[1-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate) is CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[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(C)[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-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate)?
The InChIKey is YBRBZZJZCJEHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C39H49N9O5.2C2HF3O2/c2*1-23(2)35-30-17-28(10-11-32(30)45-36(35)31-19-47-37(43-22-44-47)25(4)24(31)3)27-12-15-48(16-13-27,20-33(40)49)26(5)53-39(51)46(7)38-29(9-8-14-42-38)21-52-34(50)18-41-6;2*3-2(4,5)1(6)7/h2*8-11,14,17,19,22-23,26-27,41,45H,12-13,15-16,18,20-21H2,1-7H3,(H-,40,49);2*(H,6,7).
What are the key properties of bis([2-[1-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate)?
bis([2-[1-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate) has a molecular weight of 1675.80 g/mol, XLogP of 8.75, 24 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2-[1-[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]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 155719461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).