tert-butyl N-[1-[[1-[4-acetamido-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

C37H51FN8O6 — CID 77445211

IUPACtert-butyl N-[1-[[1-[4-acetamido-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(=O)NC1CC(CN(CCc2ccc(F)cc2)C(=O)c2cn3cccnc3n2)N(C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C1
InChIInChI=1S/C37H51FN8O6/c1-23(43(9)35(51)52-37(6,7)8)31(48)42-30(36(3,4)5)33(50)46-20-27(40-24(2)47)19-28(46)21-44(18-15-25-11-13-26(38)14-12-25)32(49)29-22-45-17-10-16-39-34(45)41-29/h10-14,16-17,22-23,27-28,30H,15,18-21H2,1-9H3,(H,40,47)(H,42,48)
InChIKeyXHWOLXMNYPSZBD-UHFFFAOYSA-N
MW722.86 g/mol
LogP3.45
Rot. Bonds11

About tert-butyl N-[1-[[1-[4-acetamido-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-acetamido-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 77445211) has the molecular formula C37H51FN8O6 and a molecular weight of 722.86 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[4-acetamido-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-acetamido-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 CID77445211
Molecular FormulaC37H51FN8O6
Molecular Weight722.86 g/mol
Exact Mass722.39
IUPAC Nametert-butyl N-[1-[[1-[4-acetamido-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(=O)NC1CC(CN(CCc2ccc(F)cc2)C(=O)c2cn3cccnc3n2)N(C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C1
InChIInChI=1S/C37H51FN8O6/c1-23(43(9)35(51)52-37(6,7)8)31(48)42-30(36(3,4)5)33(50)46-20-27(40-24(2)47)19-28(46)21-44(18-15-25-11-13-26(38)14-12-25)32(49)29-22-45-17-10-16-39-34(45)41-29/h10-14,16-17,22-23,27-28,30H,15,18-21H2,1-9H3,(H,40,47)(H,42,48)
InChIKeyXHWOLXMNYPSZBD-UHFFFAOYSA-N
XLogP3.45
TPSA158.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.86
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[[1-[4-acetamido-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-acetamido-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-acetamido-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 77445211) is tert-butyl N-[1-[[1-[4-acetamido-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-acetamido-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-acetamido-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(=O)NC1CC(CN(CCc2ccc(F)cc2)C(=O)c2cn3cccnc3n2)N(C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[[1-[4-acetamido-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 XHWOLXMNYPSZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51FN8O6/c1-23(43(9)35(51)52-37(6,7)8)31(48)42-30(36(3,4)5)33(50)46-20-27(40-24(2)47)19-28(46)21-44(18-15-25-11-13-26(38)14-12-25)32(49)29-22-45-17-10-16-39-34(45)41-29/h10-14,16-17,22-23,27-28,30H,15,18-21H2,1-9H3,(H,40,47)(H,42,48).
What are the key properties of tert-butyl N-[1-[[1-[4-acetamido-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-acetamido-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 722.86 g/mol, XLogP of 3.45, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[4-acetamido-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 77445211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).