tert-butyl N-[1-[[1-[4-(benzenesulfonamido)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C41H53FN8O7S — CID 78056032

IUPACtert-butyl N-[1-[[1-[4-(benzenesulfonamido)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)NC(C(=O)N1CC(NS(=O)(=O)c2ccccc2)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C41H53FN8O7S/c1-27(47(8)39(54)57-41(5,6)7)35(51)45-34(40(2,3)4)37(53)50-24-30(46-58(55,56)32-13-10-9-11-14-32)23-31(50)25-48(22-19-28-15-17-29(42)18-16-28)36(52)33-26-49-21-12-20-43-38(49)44-33/h9-18,20-21,26-27,30-31,34,46H,19,22-25H2,1-8H3,(H,45,51)
InChIKeyLSSGLOLHIMCQAY-UHFFFAOYSA-N
MW820.99 g/mol
LogP4.29
Rot. Bonds13

About tert-butyl N-[1-[[1-[4-(benzenesulfonamido)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[1-[4-(benzenesulfonamido)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 78056032) has the molecular formula C41H53FN8O7S and a molecular weight of 820.99 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[4-(benzenesulfonamido)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-[4-(benzenesulfonamido)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID78056032
Molecular FormulaC41H53FN8O7S
Molecular Weight820.99 g/mol
Exact Mass820.37
IUPAC Nametert-butyl N-[1-[[1-[4-(benzenesulfonamido)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)NC(C(=O)N1CC(NS(=O)(=O)c2ccccc2)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C41H53FN8O7S/c1-27(47(8)39(54)57-41(5,6)7)35(51)45-34(40(2,3)4)37(53)50-24-30(46-58(55,56)32-13-10-9-11-14-32)23-31(50)25-48(22-19-28-15-17-29(42)18-16-28)36(52)33-26-49-21-12-20-43-38(49)44-33/h9-18,20-21,26-27,30-31,34,46H,19,22-25H2,1-8H3,(H,45,51)
InChIKeyLSSGLOLHIMCQAY-UHFFFAOYSA-N
XLogP4.29
TPSA175.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500820.99
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[1-[[1-[4-(benzenesulfonamido)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[4-(benzenesulfonamido)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[[1-[4-(benzenesulfonamido)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 78056032) is tert-butyl N-[1-[[1-[4-(benzenesulfonamido)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-[4-(benzenesulfonamido)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[[1-[4-(benzenesulfonamido)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(C(=O)NC(C(=O)N1CC(NS(=O)(=O)c2ccccc2)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-[4-(benzenesulfonamido)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is LSSGLOLHIMCQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53FN8O7S/c1-27(47(8)39(54)57-41(5,6)7)35(51)45-34(40(2,3)4)37(53)50-24-30(46-58(55,56)32-13-10-9-11-14-32)23-31(50)25-48(22-19-28-15-17-29(42)18-16-28)36(52)33-26-49-21-12-20-43-38(49)44-33/h9-18,20-21,26-27,30-31,34,46H,19,22-25H2,1-8H3,(H,45,51).
What are the key properties of tert-butyl N-[1-[[1-[4-(benzenesulfonamido)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[[1-[4-(benzenesulfonamido)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 820.99 g/mol, XLogP of 4.29, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[4-(benzenesulfonamido)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 78056032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).