ethyl 6-methyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid

C40H47F3N8O8 — CID 122441746

IUPACethyl 6-methyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1ccc(-c2ccc(C[C@H](NC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)c(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H46N8O6.C2HF3O2/c1-6-51-36(49)31-20-19-30(23(2)40-31)26-11-7-24(8-12-26)21-32(35(48)41-29-17-15-27(16-18-29)33-43-45-46-44-33)42-34(47)28-13-9-25(10-14-28)22-39-37(50)52-38(3,4)5;3-2(4,5)1(6)7/h7-8,11-12,15-20,25,28,32H,6,9-10,13-14,21-22H2,1-5H3,(H,39,50)(H,41,48)(H,42,47)(H,43,44,45,46);(H,6,7)/t25?,28?,32-;/m0./s1
InChIKeyPOYMRZHTUNDTLM-GCEKRZIISA-N
MW824.86 g/mol
LogP6.04
Rot. Bonds12

About ethyl 6-methyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid

ethyl 6-methyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 122441746) has the molecular formula C40H47F3N8O8 and a molecular weight of 824.86 g/mol. Its IUPAC name is ethyl 6-methyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 6-methyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID122441746
Molecular FormulaC40H47F3N8O8
Molecular Weight824.86 g/mol
Exact Mass824.35
IUPAC Nameethyl 6-methyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1ccc(-c2ccc(C[C@H](NC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)c(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H46N8O6.C2HF3O2/c1-6-51-36(49)31-20-19-30(23(2)40-31)26-11-7-24(8-12-26)21-32(35(48)41-29-17-15-27(16-18-29)33-43-45-46-44-33)42-34(47)28-13-9-25(10-14-28)22-39-37(50)52-38(3,4)5;3-2(4,5)1(6)7/h7-8,11-12,15-20,25,28,32H,6,9-10,13-14,21-22H2,1-5H3,(H,39,50)(H,41,48)(H,42,47)(H,43,44,45,46);(H,6,7)/t25?,28?,32-;/m0./s1
InChIKeyPOYMRZHTUNDTLM-GCEKRZIISA-N
XLogP6.04
TPSA227.48 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.86
LogP ≤ 56.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze ethyl 6-methyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 6-methyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 122441746) is ethyl 6-methyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 6-methyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 6-methyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1ccc(-c2ccc(C[C@H](NC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)c(C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 6-methyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is POYMRZHTUNDTLM-GCEKRZIISA-N. The full InChI is InChI=1S/C38H46N8O6.C2HF3O2/c1-6-51-36(49)31-20-19-30(23(2)40-31)26-11-7-24(8-12-26)21-32(35(48)41-29-17-15-27(16-18-29)33-43-45-46-44-33)42-34(47)28-13-9-25(10-14-28)22-39-37(50)52-38(3,4)5;3-2(4,5)1(6)7/h7-8,11-12,15-20,25,28,32H,6,9-10,13-14,21-22H2,1-5H3,(H,39,50)(H,41,48)(H,42,47)(H,43,44,45,46);(H,6,7)/t25?,28?,32-;/m0./s1.
What are the key properties of ethyl 6-methyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 6-methyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 824.86 g/mol, XLogP of 6.04, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122441746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).