[4-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate

C44H52F3N9O7 — CID 122441565

About [4-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate

[4-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 122441565) has the molecular formula C44H52F3N9O7 and a molecular weight of 875.95 g/mol. Its IUPAC name is [4-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate
• PubChem CID: 122441565
• Molecular Formula: C44H52F3N9O7
• Molecular Weight: 875.95 g/mol
• Exact Mass: 875.39
• IUPAC Name: [4-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate
• SMILES: Cc1nc(C(=O)NC2CCC(OC(=O)C(F)(F)F)CC2)ccc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1
• InChI: InChI=1S/C44H52F3N9O7/c1-25-34(21-22-35(50-25)39(58)51-31-15-19-33(20-16-31)62-41(60)44(45,46)47)28-9-5-26(6-10-28)23-36(37(48)57)56(32-17-13-29(14-18-32)38-52-54-55-53-38)40(59)30-11-7-27(8-12-30)24-49-42(61)63-43(2,3)4/h5-6,9-10,13-14,17-18,21-22,27,30-31,33,36H,7-8,11-12,15-16,19-20,23-24H2,1-4H3,(H2,48,57)(H,49,61)(H,51,58)(H,52,53,54,55)/t27?,30?,31?,33?,36-/m0/s1
• InChIKey: RWZODHZBHMWBSS-DUTUMDOESA-N
• XLogP: 6.14
• TPSA: 224.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.95
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate (CID 122441565) is [4-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate is Cc1nc(C(=O)NC2CCC(OC(=O)C(F)(F)F)CC2)ccc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.

What is the InChIKey of [4-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

The InChIKey is RWZODHZBHMWBSS-DUTUMDOESA-N. The full InChI is InChI=1S/C44H52F3N9O7/c1-25-34(21-22-35(50-25)39(58)51-31-15-19-33(20-16-31)62-41(60)44(45,46)47)28-9-5-26(6-10-28)23-36(37(48)57)56(32-17-13-29(14-18-32)38-52-54-55-53-38)40(59)30-11-7-27(8-12-30)24-49-42(61)63-43(2,3)4/h5-6,9-10,13-14,17-18,21-22,27,30-31,33,36H,7-8,11-12,15-16,19-20,23-24H2,1-4H3,(H2,48,57)(H,49,61)(H,51,58)(H,52,53,54,55)/t27?,30?,31?,33?,36-/m0/s1.

What are the key properties of [4-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

[4-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 875.95 g/mol, XLogP of 6.14, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 122441565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).