methyl N-[(2S,5S)-5-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(4,4,4-trifluorobutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate

C37H35F6N3O6S3 — CID 157161595

IUPACmethyl N-[(2S,5S)-5-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(4,4,4-trifluorobutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)C[C@H](c1ccc([C@@H](CO)N(CCCC(F)(F)F)S(=O)(=O)c2ccc3ncsc3c2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H35F6N3O6S3/c1-52-35(49)45-34(33(23-9-4-2-5-10-23)24-11-6-3-7-12-24)29(48)20-26(37(41,42)43)30-15-16-31(54-30)28(21-47)46(18-8-17-36(38,39)40)55(50,51)25-13-14-27-32(19-25)53-22-44-27/h2-7,9-16,19,22,26,28,33-34,47H,8,17-18,20-21H2,1H3,(H,45,49)/t26-,28-,34-/m1/s1
InChIKeyAMLCGUXZYQMTOJ-ASMXTFINSA-N
MW827.89 g/mol
LogP8.59
Rot. Bonds16

About methyl N-[(2S,5S)-5-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(4,4,4-trifluorobutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate

methyl N-[(2S,5S)-5-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(4,4,4-trifluorobutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate (PubChem CID 157161595) has the molecular formula C37H35F6N3O6S3 and a molecular weight of 827.89 g/mol. Its IUPAC name is methyl N-[(2S,5S)-5-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(4,4,4-trifluorobutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,5S)-5-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(4,4,4-trifluorobutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
PubChem CID157161595
Molecular FormulaC37H35F6N3O6S3
Molecular Weight827.89 g/mol
Exact Mass827.16
IUPAC Namemethyl N-[(2S,5S)-5-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(4,4,4-trifluorobutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)C[C@H](c1ccc([C@@H](CO)N(CCCC(F)(F)F)S(=O)(=O)c2ccc3ncsc3c2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H35F6N3O6S3/c1-52-35(49)45-34(33(23-9-4-2-5-10-23)24-11-6-3-7-12-24)29(48)20-26(37(41,42)43)30-15-16-31(54-30)28(21-47)46(18-8-17-36(38,39)40)55(50,51)25-13-14-27-32(19-25)53-22-44-27/h2-7,9-16,19,22,26,28,33-34,47H,8,17-18,20-21H2,1H3,(H,45,49)/t26-,28-,34-/m1/s1
InChIKeyAMLCGUXZYQMTOJ-ASMXTFINSA-N
XLogP8.59
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.89
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S,5S)-5-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(4,4,4-trifluorobutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 86573770
methyl N-[(2S,5S)-5-[5-[1-[3,3-dimethylbutyl-[(6-methyl-3-pyridinyl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
CID 159510792
methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
CID 162075081
methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
CID 153000806
methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3H-benzimidazol-5-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 71523518
methyl N-[(2S,5S)-5-[5-[(1R)-1-[(5-aminothiophen-2-yl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
CID 158934034
methyl N-[1-[[5-[1,3-benzothiazol-6-ylsulfonyl(1H-pyrazol-4-ylmethyl)amino]-2,2-difluoro-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 123613513
methyl N-[(2S)-1-[[5-[(1S)-1-[1,3-benzothiazol-5-ylsulfonyl(propan-2-yl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 71523202
methyl N-[(2S)-4-[2-[(3S)-3-[1,3-benzothiazol-6-ylsulfonyl-[(3,3-difluorocyclobutyl)methyl]amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate
CID 158213189
methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 71523119
methyl N-[(2S,5R)-5-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1,1-diphenylhexan-2-yl]carbamate
CID 158633863
N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-2-yl]benzamide
CID 147696363

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,5S)-5-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(4,4,4-trifluorobutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,5S)-5-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(4,4,4-trifluorobutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate (CID 157161595) is methyl N-[(2S,5S)-5-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(4,4,4-trifluorobutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,5S)-5-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(4,4,4-trifluorobutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,5S)-5-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(4,4,4-trifluorobutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate is COC(=O)N[C@H](C(=O)C[C@H](c1ccc([C@@H](CO)N(CCCC(F)(F)F)S(=O)(=O)c2ccc3ncsc3c2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S,5S)-5-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(4,4,4-trifluorobutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate?
The InChIKey is AMLCGUXZYQMTOJ-ASMXTFINSA-N. The full InChI is InChI=1S/C37H35F6N3O6S3/c1-52-35(49)45-34(33(23-9-4-2-5-10-23)24-11-6-3-7-12-24)29(48)20-26(37(41,42)43)30-15-16-31(54-30)28(21-47)46(18-8-17-36(38,39)40)55(50,51)25-13-14-27-32(19-25)53-22-44-27/h2-7,9-16,19,22,26,28,33-34,47H,8,17-18,20-21H2,1H3,(H,45,49)/t26-,28-,34-/m1/s1.
What are the key properties of methyl N-[(2S,5S)-5-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(4,4,4-trifluorobutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate?
methyl N-[(2S,5S)-5-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(4,4,4-trifluorobutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate has a molecular weight of 827.89 g/mol, XLogP of 8.59, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,5S)-5-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(4,4,4-trifluorobutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 157161595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).