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

C34H36F2N6O6S2 — CID 123613513

IUPACmethyl 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
SMILESCOC(=O)NC(C(=O)NCC(F)(F)CCC(CO)N(Cc1cn[nH]c1)S(=O)(=O)c1ccc2ncsc2c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H36F2N6O6S2/c1-48-33(45)41-31(30(24-8-4-2-5-9-24)25-10-6-3-7-11-25)32(44)37-21-34(35,36)15-14-26(20-43)42(19-23-17-39-40-18-23)50(46,47)27-12-13-28-29(16-27)49-22-38-28/h2-13,16-18,22,26,30-31,43H,14-15,19-21H2,1H3,(H,37,44)(H,39,40)(H,41,45)
InChIKeyPDFHLVLGECEWGD-UHFFFAOYSA-N
MW726.83 g/mol
LogP4.66
Rot. Bonds16

About 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

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 (PubChem CID 123613513) has the molecular formula C34H36F2N6O6S2 and a molecular weight of 726.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID123613513
Molecular FormulaC34H36F2N6O6S2
Molecular Weight726.83 g/mol
Exact Mass726.21
IUPAC Namemethyl 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
SMILESCOC(=O)NC(C(=O)NCC(F)(F)CCC(CO)N(Cc1cn[nH]c1)S(=O)(=O)c1ccc2ncsc2c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H36F2N6O6S2/c1-48-33(45)41-31(30(24-8-4-2-5-9-24)25-10-6-3-7-11-25)32(44)37-21-34(35,36)15-14-26(20-43)42(19-23-17-39-40-18-23)50(46,47)27-12-13-28-29(16-27)49-22-38-28/h2-13,16-18,22,26,30-31,43H,14-15,19-21H2,1H3,(H,37,44)(H,39,40)(H,41,45)
InChIKeyPDFHLVLGECEWGD-UHFFFAOYSA-N
XLogP4.66
TPSA166.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.83
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

methyl N-[(2S)-1-[[4-[(2R)-2-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxypropyl]sulfanyl-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 56967395
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-[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-[(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
methyl N-[(2S)-4-[2-[(3S)-3-[(4-aminophenyl)sulfonyl-(cyclopropylmethyl)amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate;methyl N-[(2S)-4-[2-[(3S)-3-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate;methyl N-[(2S)-4-[2-[(3S)-3-[(4-aminophenyl)sulfonyl-[(4-methylpyrimidin-5-yl)methyl]amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate;methyl N-[(2S)-4-[2-[(3S)-3-[(4-aminophenyl)sulfonyl-(1,2-oxazol-4-ylmethyl)amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate;methyl N-[(2S)-4-[2-[(3S)-3-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate;methyl N-[(2S)-4-[2-[(3S)-3-[(4-aminophenyl)sulfonyl-(1H-pyrazol-4-ylmethyl)amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate;methyl N-[(2S)-4-[2-[(3S)-3-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate
CID 160516882
methyl N-[1-[[4-[3-[[1,3-benzothiazol-6-yl(dihydroxy)-λ4-sulfanyl]-[(4-methylpyrimidin-5-yl)methyl]amino]-4-hydroxybutyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 123555420
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)-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)-1-[[(2R,6S)-6-[(4-aminophenyl)sulfonyl-methylamino]-1,1,1-trifluoro-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 71590722
methyl N-[1-[[5-[1-[benzenesulfonyl(3-methylbutyl)amino]-2-hydroxyethyl]thiophen-3-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 123726576
methyl N-[1-[[6-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 74437405
methyl N-[(2S)-1,1-bis(4-fluorophenyl)-3-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]amino]-3-oxopropan-2-yl]carbamate
CID 25257102

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)NC(C(=O)NCC(F)(F)CCC(CO)N(Cc1cn[nH]c1)S(=O)(=O)c1ccc2ncsc2c1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is PDFHLVLGECEWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N6O6S2/c1-48-33(45)41-31(30(24-8-4-2-5-9-24)25-10-6-3-7-11-25)32(44)37-21-34(35,36)15-14-26(20-43)42(19-23-17-39-40-18-23)50(46,47)27-12-13-28-29(16-27)49-22-38-28/h2-13,16-18,22,26,30-31,43H,14-15,19-21H2,1H3,(H,37,44)(H,39,40)(H,41,45).
What are the key properties of 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?
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 has a molecular weight of 726.83 g/mol, XLogP of 4.66, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123613513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).