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

C48H60F3N7O9 — CID 122528174

IUPACtert-butyl 4-[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1ccc(C[C@H](NC(=O)C2(CNC(=O)OC(C)(C)C)CCCCC2)C(=O)Nc2ccc3cn[nH]c3c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C46H59N7O7.C2HF3O2/c1-30-25-33(40(55)52-21-23-53(24-22-52)43(58)60-45(5,6)7)16-18-36(30)32-13-11-31(12-14-32)26-38(39(54)49-35-17-15-34-28-48-51-37(34)27-35)50-41(56)46(19-9-8-10-20-46)29-47-42(57)59-44(2,3)4;3-2(4,5)1(6)7/h11-18,25,27-28,38H,8-10,19-24,26,29H2,1-7H3,(H,47,57)(H,48,51)(H,49,54)(H,50,56);(H,6,7)/t38-;/m0./s1
InChIKeySJFINGUTPDXZKC-KYYDUREMSA-N
MW936.04 g/mol
LogP8.01
Rot. Bonds10

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

tert-butyl 4-[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 122528174) has the molecular formula C48H60F3N7O9 and a molecular weight of 936.04 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID122528174
Molecular FormulaC48H60F3N7O9
Molecular Weight936.04 g/mol
Exact Mass935.44
IUPAC Nametert-butyl 4-[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1ccc(C[C@H](NC(=O)C2(CNC(=O)OC(C)(C)C)CCCCC2)C(=O)Nc2ccc3cn[nH]c3c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C46H59N7O7.C2HF3O2/c1-30-25-33(40(55)52-21-23-53(24-22-52)43(58)60-45(5,6)7)16-18-36(30)32-13-11-31(12-14-32)26-38(39(54)49-35-17-15-34-28-48-51-37(34)27-35)50-41(56)46(19-9-8-10-20-46)29-47-42(57)59-44(2,3)4;3-2(4,5)1(6)7/h11-18,25,27-28,38H,8-10,19-24,26,29H2,1-7H3,(H,47,57)(H,48,51)(H,49,54)(H,50,56);(H,6,7)/t38-;/m0./s1
InChIKeySJFINGUTPDXZKC-KYYDUREMSA-N
XLogP8.01
TPSA212.36 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.04
LogP ≤ 58.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 4-[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 122528174) is tert-butyl 4-[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 4-[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 4-[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1ccc(C[C@H](NC(=O)C2(CNC(=O)OC(C)(C)C)CCCCC2)C(=O)Nc2ccc3cn[nH]c3c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is SJFINGUTPDXZKC-KYYDUREMSA-N. The full InChI is InChI=1S/C46H59N7O7.C2HF3O2/c1-30-25-33(40(55)52-21-23-53(24-22-52)43(58)60-45(5,6)7)16-18-36(30)32-13-11-31(12-14-32)26-38(39(54)49-35-17-15-34-28-48-51-37(34)27-35)50-41(56)46(19-9-8-10-20-46)29-47-42(57)59-44(2,3)4;3-2(4,5)1(6)7/h11-18,25,27-28,38H,8-10,19-24,26,29H2,1-7H3,(H,47,57)(H,48,51)(H,49,54)(H,50,56);(H,6,7)/t38-;/m0./s1.
What are the key properties of tert-butyl 4-[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
tert-butyl 4-[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 936.04 g/mol, XLogP of 8.01, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122528174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).