tert-butyl (1S)-4-methyl-1-[[5-[[4-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

C39H48N6O8S — CID 59461269

IUPACtert-butyl (1S)-4-methyl-1-[[5-[[4-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(S(=O)(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C)cc2)nc2ccnn12
InChIInChI=1S/C39H48N6O8S/c1-22(2)33(37(49)53-39(7,8)9)44-54(50,51)25-12-10-24(11-13-25)21-40-34(46)30-20-31(45-32(42-30)18-19-41-45)35(47)43-29-17-16-26-23(3)27(14-15-28(26)29)36(48)52-38(4,5)6/h10-15,18-20,22,29,33,44H,16-17,21H2,1-9H3,(H,40,46)(H,43,47)/t29-,33+/m0/s1
InChIKeyWEQUAWYBZQDODG-RYCFQHDISA-N
MW760.91 g/mol
LogP4.98
Rot. Bonds11

About tert-butyl (1S)-4-methyl-1-[[5-[[4-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

tert-butyl (1S)-4-methyl-1-[[5-[[4-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59461269) has the molecular formula C39H48N6O8S and a molecular weight of 760.91 g/mol. Its IUPAC name is tert-butyl (1S)-4-methyl-1-[[5-[[4-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-4-methyl-1-[[5-[[4-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59461269
Molecular FormulaC39H48N6O8S
Molecular Weight760.91 g/mol
Exact Mass760.33
IUPAC Nametert-butyl (1S)-4-methyl-1-[[5-[[4-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(S(=O)(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C)cc2)nc2ccnn12
InChIInChI=1S/C39H48N6O8S/c1-22(2)33(37(49)53-39(7,8)9)44-54(50,51)25-12-10-24(11-13-25)21-40-34(46)30-20-31(45-32(42-30)18-19-41-45)35(47)43-29-17-16-26-23(3)27(14-15-28(26)29)36(48)52-38(4,5)6/h10-15,18-20,22,29,33,44H,16-17,21H2,1-9H3,(H,40,46)(H,43,47)/t29-,33+/m0/s1
InChIKeyWEQUAWYBZQDODG-RYCFQHDISA-N
XLogP4.98
TPSA187.16 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.91
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (1S)-4-methyl-1-[[5-[[4-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate with MolForge

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Related Compounds

tert-butyl (1S)-4-methyl-1-[[5-[[3-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59461558
7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 56951103
tert-butyl 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate
CID 149029699
(1S)-1-[[5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001168
2,3-dihydro-1-benzofuran-5-ylmethanamine;7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride
CID 161396428
1H-indol-5-ylmethanamine;7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 158610114
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461042
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461113
(1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59460866
(1S)-4-methyl-1-[[5-[(2-methyl-1,3-benzothiazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59461221
methyl 7-[[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 59764186
(1S)-4-methyl-1-[[5-(3-methylbutan-2-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 71173144

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-4-methyl-1-[[5-[[4-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of tert-butyl (1S)-4-methyl-1-[[5-[[4-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (CID 59461269) is tert-butyl (1S)-4-methyl-1-[[5-[[4-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for tert-butyl (1S)-4-methyl-1-[[5-[[4-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for tert-butyl (1S)-4-methyl-1-[[5-[[4-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(S(=O)(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C)cc2)nc2ccnn12.
What is the InChIKey of tert-butyl (1S)-4-methyl-1-[[5-[[4-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is WEQUAWYBZQDODG-RYCFQHDISA-N. The full InChI is InChI=1S/C39H48N6O8S/c1-22(2)33(37(49)53-39(7,8)9)44-54(50,51)25-12-10-24(11-13-25)21-40-34(46)30-20-31(45-32(42-30)18-19-41-45)35(47)43-29-17-16-26-23(3)27(14-15-28(26)29)36(48)52-38(4,5)6/h10-15,18-20,22,29,33,44H,16-17,21H2,1-9H3,(H,40,46)(H,43,47)/t29-,33+/m0/s1.
What are the key properties of tert-butyl (1S)-4-methyl-1-[[5-[[4-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
tert-butyl (1S)-4-methyl-1-[[5-[[4-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 760.91 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-4-methyl-1-[[5-[[4-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59461269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).