tert-butyl N-[1-[[1-[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

C35H48FN7O5 — CID 77445223

IUPACtert-butyl N-[1-[[1-[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)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H48FN7O5/c1-23(40(8)33(47)48-35(5,6)7)29(44)39-28(34(2,3)4)31(46)43-19-9-11-26(43)21-41(20-16-24-12-14-25(36)15-13-24)30(45)27-22-42-18-10-17-37-32(42)38-27/h10,12-15,17-18,22-23,26,28H,9,11,16,19-21H2,1-8H3,(H,39,44)
InChIKeyDLABMYLKWAPJHW-UHFFFAOYSA-N
MW665.81 g/mol
LogP4.33
Rot. Bonds10

About tert-butyl N-[1-[[1-[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-[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 77445223) has the molecular formula C35H48FN7O5 and a molecular weight of 665.81 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[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-[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 CID77445223
Molecular FormulaC35H48FN7O5
Molecular Weight665.81 g/mol
Exact Mass665.37
IUPAC Nametert-butyl N-[1-[[1-[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)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H48FN7O5/c1-23(40(8)33(47)48-35(5,6)7)29(44)39-28(34(2,3)4)31(46)43-19-9-11-26(43)21-41(20-16-24-12-14-25(36)15-13-24)30(45)27-22-42-18-10-17-37-32(42)38-27/h10,12-15,17-18,22-23,26,28H,9,11,16,19-21H2,1-8H3,(H,39,44)
InChIKeyDLABMYLKWAPJHW-UHFFFAOYSA-N
XLogP4.33
TPSA129.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.81
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[[1-[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-[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-[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 77445223) is tert-butyl N-[1-[[1-[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-[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-[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)N1CCCC1CN(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-[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 DLABMYLKWAPJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48FN7O5/c1-23(40(8)33(47)48-35(5,6)7)29(44)39-28(34(2,3)4)31(46)43-19-9-11-26(43)21-41(20-16-24-12-14-25(36)15-13-24)30(45)27-22-42-18-10-17-37-32(42)38-27/h10,12-15,17-18,22-23,26,28H,9,11,16,19-21H2,1-8H3,(H,39,44).
What are the key properties of tert-butyl N-[1-[[1-[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-[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 665.81 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[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 77445223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).