tert-butyl 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

C48H60F3N7O9 — CID 122484307

About tert-butyl 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 122484307) has the molecular formula C48H60F3N7O9 and a molecular weight of 936.04 g/mol. Its IUPAC name is tert-butyl 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 122484307
• Molecular Formula: C48H60F3N7O9
• Molecular Weight: 936.04 g/mol
• Exact Mass: 935.44
• IUPAC Name: tert-butyl 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2cccc(-c3ccc(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)cc3)c2)C(=O)Nc2ccc3cn[nH]c3c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C46H59N7O7.C2HF3O2/c1-45(2,3)59-43(57)47-27-29-10-12-32(13-11-29)41(55)51-39(42(56)50-37-19-18-35-28-48-52-38(35)26-37)25-30-8-7-9-34(24-30)31-14-16-33(17-15-31)40(54)49-36-20-22-53(23-21-36)44(58)60-46(4,5)6;3-2(4,5)1(6)7/h7-9,14-19,24,26,28-29,32,36,39H,10-13,20-23,25,27H2,1-6H3,(H,47,57)(H,48,52)(H,49,54)(H,50,56)(H,51,55);(H,6,7)/t29?,32?,39-;/m0./s1
• InChIKey: LNTDMRZAMZAECJ-CTBWEQLTSA-N
• XLogP: 7.99
• TPSA: 221.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.04
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 122484307) is tert-butyl 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2cccc(-c3ccc(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)cc3)c2)C(=O)Nc2ccc3cn[nH]c3c2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is LNTDMRZAMZAECJ-CTBWEQLTSA-N. The full InChI is InChI=1S/C46H59N7O7.C2HF3O2/c1-45(2,3)59-43(57)47-27-29-10-12-32(13-11-29)41(55)51-39(42(56)50-37-19-18-35-28-48-52-38(35)26-37)25-30-8-7-9-34(24-30)31-14-16-33(17-15-31)40(54)49-36-20-22-53(23-21-36)44(58)60-46(4,5)6;3-2(4,5)1(6)7/h7-9,14-19,24,26,28-29,32,36,39H,10-13,20-23,25,27H2,1-6H3,(H,47,57)(H,48,52)(H,49,54)(H,50,56)(H,51,55);(H,6,7)/t29?,32?,39-;/m0./s1.

What are the key properties of tert-butyl 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

tert-butyl 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 936.04 g/mol, XLogP of 7.99, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122484307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).