tert-butyl N-[[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid

C47H60F3N9O7 — CID 131750065

IUPACtert-butyl N-[[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)NC2CCC(N(C)C)CC2)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
InChIInChI=1S/C45H59N9O5.C2HF3O2/c1-28-25-34(42(56)47-36-20-22-37(23-21-36)54(5)6)17-24-38(28)31-11-7-29(8-12-31)26-39(43(57)48-35-18-15-32(16-19-35)40-50-52-53-51-40)49-41(55)33-13-9-30(10-14-33)27-46-44(58)59-45(2,3)4;3-2(4,5)1(6)7/h7-8,11-12,15-19,24-25,30,33,36-37,39H,9-10,13-14,20-23,26-27H2,1-6H3,(H,46,58)(H,47,56)(H,48,57)(H,49,55)(H,50,51,52,53);(H,6,7)/t30?,33?,36?,37?,39-;/m0./s1
InChIKeyGHLYMPNEQHGXGR-VCBLZXCNSA-N
MW920.05 g/mol
LogP7.08
Rot. Bonds13

About tert-butyl N-[[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid

tert-butyl N-[[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 131750065) has the molecular formula C47H60F3N9O7 and a molecular weight of 920.05 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID131750065
Molecular FormulaC47H60F3N9O7
Molecular Weight920.05 g/mol
Exact Mass919.46
IUPAC Nametert-butyl N-[[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)NC2CCC(N(C)C)CC2)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
InChIInChI=1S/C45H59N9O5.C2HF3O2/c1-28-25-34(42(56)47-36-20-22-37(23-21-36)54(5)6)17-24-38(28)31-11-7-29(8-12-31)26-39(43(57)48-35-18-15-32(16-19-35)40-50-52-53-51-40)49-41(55)33-13-9-30(10-14-33)27-46-44(58)59-45(2,3)4;3-2(4,5)1(6)7/h7-8,11-12,15-19,24-25,30,33,36-37,39H,9-10,13-14,20-23,26-27H2,1-6H3,(H,46,58)(H,47,56)(H,48,57)(H,49,55)(H,50,51,52,53);(H,6,7)/t30?,33?,36?,37?,39-;/m0./s1
InChIKeyGHLYMPNEQHGXGR-VCBLZXCNSA-N
XLogP7.08
TPSA220.63 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.05
LogP ≤ 57.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid
CID 122528236
3-[3-[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid
CID 122528190
tert-butyl N-[[4-[[(2S)-3-[4-[4-[3-(diethylamino)propylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 131750055
tert-butyl N-[[4-[[3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123878786
tert-butyl N-[[4-[[3-[4-[5-[(4-hydroxycyclohexyl)carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123527034
[4-[[(2S)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122528457
4-[2-fluoro-4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methylbenzoic acid
CID 122528249
3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123837744
4-[[3-chloro-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid
CID 122528100
4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123232054
[4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122528094
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-3-methoxybenzamide;hydrochloride
CID 122528131

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl N-[[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid (CID 131750065) is tert-butyl N-[[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl N-[[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl N-[[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)NC2CCC(N(C)C)CC2)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 tert-butyl N-[[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is GHLYMPNEQHGXGR-VCBLZXCNSA-N. The full InChI is InChI=1S/C45H59N9O5.C2HF3O2/c1-28-25-34(42(56)47-36-20-22-37(23-21-36)54(5)6)17-24-38(28)31-11-7-29(8-12-31)26-39(43(57)48-35-18-15-32(16-19-35)40-50-52-53-51-40)49-41(55)33-13-9-30(10-14-33)27-46-44(58)59-45(2,3)4;3-2(4,5)1(6)7/h7-8,11-12,15-19,24-25,30,33,36-37,39H,9-10,13-14,20-23,26-27H2,1-6H3,(H,46,58)(H,47,56)(H,48,57)(H,49,55)(H,50,51,52,53);(H,6,7)/t30?,33?,36?,37?,39-;/m0./s1.
What are the key properties of tert-butyl N-[[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?
tert-butyl N-[[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 920.05 g/mol, XLogP of 7.08, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131750065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).