5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxylic acid

C36H39F3N8O6 — CID 122441656

IUPAC5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)O)nc3C(F)(F)F)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C36H39F3N8O6/c1-35(2,3)53-34(52)40-19-21-6-10-24(11-7-21)31(48)43-28(32(49)41-25-14-12-23(13-15-25)30-44-46-47-45-30)18-20-4-8-22(9-5-20)26-16-17-27(33(50)51)42-29(26)36(37,38)39/h4-5,8-9,12-17,21,24,28H,6-7,10-11,18-19H2,1-3H3,(H,40,52)(H,41,49)(H,43,48)(H,50,51)(H,44,45,46,47)/t21?,24?,28-/m0/s1
InChIKeyUEJCWOBLFZLUAE-UMFKEYKBSA-N
MW736.75 g/mol
LogP5.64
Rot. Bonds11

About 5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxylic acid

5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 122441656) has the molecular formula C36H39F3N8O6 and a molecular weight of 736.75 g/mol. Its IUPAC name is 5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID122441656
Molecular FormulaC36H39F3N8O6
Molecular Weight736.75 g/mol
Exact Mass736.29
IUPAC Name5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)O)nc3C(F)(F)F)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C36H39F3N8O6/c1-35(2,3)53-34(52)40-19-21-6-10-24(11-7-21)31(48)43-28(32(49)41-25-14-12-23(13-15-25)30-44-46-47-45-30)18-20-4-8-22(9-5-20)26-16-17-27(33(50)51)42-29(26)36(37,38)39/h4-5,8-9,12-17,21,24,28H,6-7,10-11,18-19H2,1-3H3,(H,40,52)(H,41,49)(H,43,48)(H,50,51)(H,44,45,46,47)/t21?,24?,28-/m0/s1
InChIKeyUEJCWOBLFZLUAE-UMFKEYKBSA-N
XLogP5.64
TPSA201.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.75
LogP ≤ 55.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxylic acid (CID 122441656) is 5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxylic acid is CC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)O)nc3C(F)(F)F)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1.
What is the InChIKey of 5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is UEJCWOBLFZLUAE-UMFKEYKBSA-N. The full InChI is InChI=1S/C36H39F3N8O6/c1-35(2,3)53-34(52)40-19-21-6-10-24(11-7-21)31(48)43-28(32(49)41-25-14-12-23(13-15-25)30-44-46-47-45-30)18-20-4-8-22(9-5-20)26-16-17-27(33(50)51)42-29(26)36(37,38)39/h4-5,8-9,12-17,21,24,28H,6-7,10-11,18-19H2,1-3H3,(H,40,52)(H,41,49)(H,43,48)(H,50,51)(H,44,45,46,47)/t21?,24?,28-/m0/s1.
What are the key properties of 5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxylic acid?
5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 736.75 g/mol, XLogP of 5.64, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 122441656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).