methyl (2S)-2-[[(2S)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate

C65H63F3N6O14S3 — CID 86630209

IUPACmethyl (2S)-2-[[(2S)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)N(C(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccc(OCCOS(=O)(=O)c2ccc(C)cc2)cc1)n1cc(COc2ccc3nc(S(=O)(=O)NC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)sc3c2)nn1
InChIInChI=1S/C65H63F3N6O14S3/c1-42-13-32-54(33-14-42)91(80,81)87-36-35-85-52-25-17-44(18-26-52)37-56(59(75)74(62(77)88-63(2,3)4)57(60(76)84-7)38-43-15-19-48(20-16-43)65(66,67)68)73-40-49(70-72-73)41-86-53-31-34-55-58(39-53)89-61(69-55)90(78,79)71-64(45-11-9-8-10-12-45,46-21-27-50(82-5)28-22-46)47-23-29-51(83-6)30-24-47/h8-34,39-40,56-57,71H,35-38,41H2,1-7H3/t56-,57-/m0/s1
InChIKeyDHVMWRCKSGHCCZ-KXLPFTAXSA-N
MW1305.44 g/mol
LogP11.20
Rot. Bonds25

About methyl (2S)-2-[[(2S)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate

methyl (2S)-2-[[(2S)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 86630209) has the molecular formula C65H63F3N6O14S3 and a molecular weight of 1305.44 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID86630209
Molecular FormulaC65H63F3N6O14S3
Molecular Weight1305.44 g/mol
Exact Mass1304.35
IUPAC Namemethyl (2S)-2-[[(2S)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)N(C(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccc(OCCOS(=O)(=O)c2ccc(C)cc2)cc1)n1cc(COc2ccc3nc(S(=O)(=O)NC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)sc3c2)nn1
InChIInChI=1S/C65H63F3N6O14S3/c1-42-13-32-54(33-14-42)91(80,81)87-36-35-85-52-25-17-44(18-26-52)37-56(59(75)74(62(77)88-63(2,3)4)57(60(76)84-7)38-43-15-19-48(20-16-43)65(66,67)68)73-40-49(70-72-73)41-86-53-31-34-55-58(39-53)89-61(69-55)90(78,79)71-64(45-11-9-8-10-12-45,46-21-27-50(82-5)28-22-46)47-23-29-51(83-6)30-24-47/h8-34,39-40,56-57,71H,35-38,41H2,1-7H3/t56-,57-/m0/s1
InChIKeyDHVMWRCKSGHCCZ-KXLPFTAXSA-N
XLogP11.20
TPSA242.97 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001305.44
LogP ≤ 511.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2S)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate with MolForge

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Related Compounds

methyl 3-[4-[1-acetyloxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyphenyl]-2-[[(2R)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-methylbutyl]amino]propanoate
CID 87689919
methyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[[(2R)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-methylbutyl]amino]propanoate
CID 87689774
(2S)-2-[[2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]acetyl]amino]-2-methyl-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methoxy]propanoic acid
CID 87565995
methyl (2S)-2-[[(2S)-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 68765526
(2S)-2-[4-[(2-amino-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 88574946
2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 68764308
2-[[3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 68764310
N-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide
CID 68768296
carbon dioxide;6-[[1-[(2S,5R)-1-[4-(2-fluoroethoxy)phenyl]-3-oxo-5-phenylheptan-2-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide
CID 158664245
6-[4-[[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 159295271
tert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate
CID 124597074
N-[bis(4-methoxyphenyl)-phenylmethyl]-6-prop-2-ynoxy-1,3-benzothiazole-2-sulfonamide
CID 59552483

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate (CID 86630209) is methyl (2S)-2-[[(2S)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)N(C(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccc(OCCOS(=O)(=O)c2ccc(C)cc2)cc1)n1cc(COc2ccc3nc(S(=O)(=O)NC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)sc3c2)nn1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is DHVMWRCKSGHCCZ-KXLPFTAXSA-N. The full InChI is InChI=1S/C65H63F3N6O14S3/c1-42-13-32-54(33-14-42)91(80,81)87-36-35-85-52-25-17-44(18-26-52)37-56(59(75)74(62(77)88-63(2,3)4)57(60(76)84-7)38-43-15-19-48(20-16-43)65(66,67)68)73-40-49(70-72-73)41-86-53-31-34-55-58(39-53)89-61(69-55)90(78,79)71-64(45-11-9-8-10-12-45,46-21-27-50(82-5)28-22-46)47-23-29-51(83-6)30-24-47/h8-34,39-40,56-57,71H,35-38,41H2,1-7H3/t56-,57-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
methyl (2S)-2-[[(2S)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 1305.44 g/mol, XLogP of 11.20, 25 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 86630209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).