(2R,4R)-2-methyl-4-[[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-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid

C45H55F3N10O9 — CID 122441543

About (2R,4R)-2-methyl-4-[[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-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid

(2R,4R)-2-methyl-4-[[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-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 122441543) has the molecular formula C45H55F3N10O9 and a molecular weight of 936.99 g/mol. Its IUPAC name is (2R,4R)-2-methyl-4-[[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-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R,4R)-2-methyl-4-[[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-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 122441543
• Molecular Formula: C45H55F3N10O9
• Molecular Weight: 936.99 g/mol
• Exact Mass: 936.41
• IUPAC Name: (2R,4R)-2-methyl-4-[[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-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(C(=O)N[C@@H]2CCN(C(=O)O)[C@H](C)C2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C43H54N10O7.C2HF3O2/c1-25-22-33(20-21-53(25)42(58)59)47-39(55)35-19-18-34(26(2)45-35)29-10-6-27(7-11-29)23-36(40(56)46-32-16-14-30(15-17-32)37-49-51-52-50-37)48-38(54)31-12-8-28(9-13-31)24-44-41(57)60-43(3,4)5;3-2(4,5)1(6)7/h6-7,10-11,14-19,25,28,31,33,36H,8-9,12-13,20-24H2,1-5H3,(H,44,57)(H,46,56)(H,47,55)(H,48,54)(H,58,59)(H,49,50,51,52);(H,6,7)/t25-,28?,31?,33-,36+;/m1./s1
• InChIKey: OEDJTJBZXBIDKV-XBUGKJHUSA-N
• XLogP: 6.13
• TPSA: 270.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	936.99
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-methyl-4-[[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-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R,4R)-2-methyl-4-[[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-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 122441543) is (2R,4R)-2-methyl-4-[[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-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R,4R)-2-methyl-4-[[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-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R,4R)-2-methyl-4-[[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-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1nc(C(=O)N[C@@H]2CCN(C(=O)O)[C@H](C)C2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of (2R,4R)-2-methyl-4-[[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-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is OEDJTJBZXBIDKV-XBUGKJHUSA-N. The full InChI is InChI=1S/C43H54N10O7.C2HF3O2/c1-25-22-33(20-21-53(25)42(58)59)47-39(55)35-19-18-34(26(2)45-35)29-10-6-27(7-11-29)23-36(40(56)46-32-16-14-30(15-17-32)37-49-51-52-50-37)48-38(54)31-12-8-28(9-13-31)24-44-41(57)60-43(3,4)5;3-2(4,5)1(6)7/h6-7,10-11,14-19,25,28,31,33,36H,8-9,12-13,20-24H2,1-5H3,(H,44,57)(H,46,56)(H,47,55)(H,48,54)(H,58,59)(H,49,50,51,52);(H,6,7)/t25-,28?,31?,33-,36+;/m1./s1.

What are the key properties of (2R,4R)-2-methyl-4-[[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-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?

(2R,4R)-2-methyl-4-[[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-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 936.99 g/mol, XLogP of 6.13, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-2-methyl-4-[[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-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122441543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).