tert-butyl 4-[3-[[4-[methyl-[(1R)-3-morpholin-4-yl-1-phenylsulfanylpropyl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]azepane-1-carboxylate

C37H51F3N8O7S3 — CID 67981242

IUPACtert-butyl 4-[3-[[4-[methyl-[(1R)-3-morpholin-4-yl-1-phenylsulfanylpropyl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]azepane-1-carboxylate
SMILESCN(c1ccc(S(=O)(=O)Nc2nnc3n2CCN(C2CCCN(C(=O)OC(C)(C)C)CC2)C3)cc1S(=O)(=O)C(F)(F)F)[C@@H](CCN1CCOCC1)Sc1ccccc1
InChIInChI=1S/C37H51F3N8O7S3/c1-36(2,3)55-35(49)46-16-8-9-27(14-18-46)47-19-20-48-32(26-47)41-42-34(48)43-58(52,53)29-12-13-30(31(25-29)57(50,51)37(38,39)40)44(4)33(56-28-10-6-5-7-11-28)15-17-45-21-23-54-24-22-45/h5-7,10-13,25,27,33H,8-9,14-24,26H2,1-4H3,(H,42,43)/t27?,33-/m1/s1
InChIKeyYOWRURUJCXVDGB-WUWQCRANSA-N
MW873.06 g/mol
LogP5.25
Rot. Bonds12

About tert-butyl 4-[3-[[4-[methyl-[(1R)-3-morpholin-4-yl-1-phenylsulfanylpropyl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]azepane-1-carboxylate

tert-butyl 4-[3-[[4-[methyl-[(1R)-3-morpholin-4-yl-1-phenylsulfanylpropyl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]azepane-1-carboxylate (PubChem CID 67981242) has the molecular formula C37H51F3N8O7S3 and a molecular weight of 873.06 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-[methyl-[(1R)-3-morpholin-4-yl-1-phenylsulfanylpropyl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[4-[methyl-[(1R)-3-morpholin-4-yl-1-phenylsulfanylpropyl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]azepane-1-carboxylate
PubChem CID67981242
Molecular FormulaC37H51F3N8O7S3
Molecular Weight873.06 g/mol
Exact Mass872.30
IUPAC Nametert-butyl 4-[3-[[4-[methyl-[(1R)-3-morpholin-4-yl-1-phenylsulfanylpropyl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]azepane-1-carboxylate
SMILESCN(c1ccc(S(=O)(=O)Nc2nnc3n2CCN(C2CCCN(C(=O)OC(C)(C)C)CC2)C3)cc1S(=O)(=O)C(F)(F)F)[C@@H](CCN1CCOCC1)Sc1ccccc1
InChIInChI=1S/C37H51F3N8O7S3/c1-36(2,3)55-35(49)46-16-8-9-27(14-18-46)47-19-20-48-32(26-47)41-42-34(48)43-58(52,53)29-12-13-30(31(25-29)57(50,51)37(38,39)40)44(4)33(56-28-10-6-5-7-11-28)15-17-45-21-23-54-24-22-45/h5-7,10-13,25,27,33H,8-9,14-24,26H2,1-4H3,(H,42,43)/t27?,33-/m1/s1
InChIKeyYOWRURUJCXVDGB-WUWQCRANSA-N
XLogP5.25
TPSA159.51 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.06
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[[4-[methyl-[(1R)-3-morpholin-4-yl-1-phenylsulfanylpropyl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]azepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-[[4-[[(2R)-1-(benzenesulfonyl)-4-morpholin-4-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpiperidine-1-carboxylate
CID 86667200
4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 67981003
tert-butyl 4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 67980667
N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 51039625
tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate
CID 155109001
4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 25058454
tert-butyl 4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-1,4-diazepane-1-carboxylate
CID 154679007
N-[7-[1-[[2-(4-bromophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 87251396
tert-butyl 4-[4-[2-benzyl-1-[3-(1,1-difluoroethyl)-5-[difluoro(phosphanyl)methyl]benzoyl]piperidin-4-yl]piperazin-1-yl]azepane-1-carboxylate
CID 71083155
tert-butyl 4-[[methyl-[4-(phenylsulfamoyl)benzoyl]amino]methyl]piperidine-1-carboxylate
CID 118720901
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
CID 129389302
N-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 162560198

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-[methyl-[(1R)-3-morpholin-4-yl-1-phenylsulfanylpropyl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[4-[methyl-[(1R)-3-morpholin-4-yl-1-phenylsulfanylpropyl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]azepane-1-carboxylate (CID 67981242) is tert-butyl 4-[3-[[4-[methyl-[(1R)-3-morpholin-4-yl-1-phenylsulfanylpropyl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[4-[methyl-[(1R)-3-morpholin-4-yl-1-phenylsulfanylpropyl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[4-[methyl-[(1R)-3-morpholin-4-yl-1-phenylsulfanylpropyl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]azepane-1-carboxylate is CN(c1ccc(S(=O)(=O)Nc2nnc3n2CCN(C2CCCN(C(=O)OC(C)(C)C)CC2)C3)cc1S(=O)(=O)C(F)(F)F)[C@@H](CCN1CCOCC1)Sc1ccccc1.
What is the InChIKey of tert-butyl 4-[3-[[4-[methyl-[(1R)-3-morpholin-4-yl-1-phenylsulfanylpropyl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]azepane-1-carboxylate?
The InChIKey is YOWRURUJCXVDGB-WUWQCRANSA-N. The full InChI is InChI=1S/C37H51F3N8O7S3/c1-36(2,3)55-35(49)46-16-8-9-27(14-18-46)47-19-20-48-32(26-47)41-42-34(48)43-58(52,53)29-12-13-30(31(25-29)57(50,51)37(38,39)40)44(4)33(56-28-10-6-5-7-11-28)15-17-45-21-23-54-24-22-45/h5-7,10-13,25,27,33H,8-9,14-24,26H2,1-4H3,(H,42,43)/t27?,33-/m1/s1.
What are the key properties of tert-butyl 4-[3-[[4-[methyl-[(1R)-3-morpholin-4-yl-1-phenylsulfanylpropyl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]azepane-1-carboxylate?
tert-butyl 4-[3-[[4-[methyl-[(1R)-3-morpholin-4-yl-1-phenylsulfanylpropyl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]azepane-1-carboxylate has a molecular weight of 873.06 g/mol, XLogP of 5.25, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[4-[methyl-[(1R)-3-morpholin-4-yl-1-phenylsulfanylpropyl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]azepane-1-carboxylate is sourced from PubChem (CID 67981242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).