N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-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

C78H99F2N15O12S2 — CID 157190249

About N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-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

N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-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 157190249) has the molecular formula C78H99F2N15O12S2 and a molecular weight of 1540.87 g/mol. Its IUPAC name is N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-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 Name: N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-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: 157190249
• Molecular Formula: C78H99F2N15O12S2
• Molecular Weight: 1540.87 g/mol
• Exact Mass: 1539.70
• IUPAC Name: N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-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
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NS(=O)(=O)c2ccccc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](NS(=O)(=O)c2ccccc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C41H53FN8O7S.C37H46FN7O5S/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;1-6-25(2)33(46)41-32(37(3,4)5)35(48)45-22-28(42-51(49,50)30-11-8-7-9-12-30)21-29(45)23-43(20-17-26-13-15-27(38)16-14-26)34(47)31-24-44-19-10-18-39-36(44)40-31/h9-18,20-21,26-27,30-31,34,46H,19,22-25H2,1-8H3,(H,45,51);7-16,18-19,24-25,28-29,32,42H,6,17,20-23H2,1-5H3,(H,41,46)/t27-,30-,31-,34+;25-,28+,29+,32-/m01/s1
• InChIKey: APPOQOVECMSGKX-MMZWBBJZSA-N
• XLogP: 8.37
• TPSA: 321.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1540.87
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-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 N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-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 157190249) is N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-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 N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-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 N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-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@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NS(=O)(=O)c2ccccc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](NS(=O)(=O)c2ccccc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-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 APPOQOVECMSGKX-MMZWBBJZSA-N. The full InChI is InChI=1S/C41H53FN8O7S.C37H46FN7O5S/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;1-6-25(2)33(46)41-32(37(3,4)5)35(48)45-22-28(42-51(49,50)30-11-8-7-9-12-30)21-29(45)23-43(20-17-26-13-15-27(38)16-14-26)34(47)31-24-44-19-10-18-39-36(44)40-31/h9-18,20-21,26-27,30-31,34,46H,19,22-25H2,1-8H3,(H,45,51);7-16,18-19,24-25,28-29,32,42H,6,17,20-23H2,1-5H3,(H,41,46)/t27-,30-,31-,34+;25-,28+,29+,32-/m01/s1.

What are the key properties of N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-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?

N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-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 1540.87 g/mol, XLogP of 8.37, 26 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-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 157190249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).