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

C39H48N6O8S — CID 59461558

IUPACtert-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
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(S(=O)(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)c2)nc2ccnn12
InChIInChI=1S/C39H48N6O8S/c1-22(2)33(37(49)53-39(7,8)9)44-54(50,51)25-12-10-11-24(19-25)21-40-34(46)30-20-31(45-32(42-30)17-18-41-45)35(47)43-29-16-15-26-23(3)27(13-14-28(26)29)36(48)52-38(4,5)6/h10-14,17-20,22,29,33,44H,15-16,21H2,1-9H3,(H,40,46)(H,43,47)/t29-,33-/m0/s1
InChIKeyXVOHEHIHCIZCBF-ZQAZVOLISA-N
MW760.91 g/mol
LogP4.98
Rot. Bonds11

About 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

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 (PubChem CID 59461558) 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-[[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.

Molecular Properties

Compound Nametert-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
PubChem CID59461558
Molecular FormulaC39H48N6O8S
Molecular Weight760.91 g/mol
Exact Mass760.33
IUPAC Nametert-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
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(S(=O)(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)c2)nc2ccnn12
InChIInChI=1S/C39H48N6O8S/c1-22(2)33(37(49)53-39(7,8)9)44-54(50,51)25-12-10-11-24(19-25)21-40-34(46)30-20-31(45-32(42-30)17-18-41-45)35(47)43-29-16-15-26-23(3)27(13-14-28(26)29)36(48)52-38(4,5)6/h10-14,17-20,22,29,33,44H,15-16,21H2,1-9H3,(H,40,46)(H,43,47)/t29-,33-/m0/s1
InChIKeyXVOHEHIHCIZCBF-ZQAZVOLISA-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-[[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(S(=O)(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)c2)nc2ccnn12.
What is the InChIKey of 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?
The InChIKey is XVOHEHIHCIZCBF-ZQAZVOLISA-N. The full InChI is InChI=1S/C39H48N6O8S/c1-22(2)33(37(49)53-39(7,8)9)44-54(50,51)25-12-10-11-24(19-25)21-40-34(46)30-20-31(45-32(42-30)17-18-41-45)35(47)43-29-16-15-26-23(3)27(13-14-28(26)29)36(48)52-38(4,5)6/h10-14,17-20,22,29,33,44H,15-16,21H2,1-9H3,(H,40,46)(H,43,47)/t29-,33-/m0/s1.
What are the key properties of tert-butyl (1S)-4-methyl-1-[[5-[[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?
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 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-[[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 is sourced from PubChem (CID 59461558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).