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

C37H50FN7O5 — CID 77445146

IUPACtert-butyl N-[1-[[1-cyclohexyl-2-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)NC(C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C37H50FN7O5/c1-25(42(5)36(49)50-37(2,3)4)32(46)41-31(27-11-7-6-8-12-27)34(48)45-21-9-13-29(45)23-43(22-18-26-14-16-28(38)17-15-26)33(47)30-24-44-20-10-19-39-35(44)40-30/h10,14-17,19-20,24-25,27,29,31H,6-9,11-13,18,21-23H2,1-5H3,(H,41,46)
InChIKeyMUNFNVPLCJUQCN-UHFFFAOYSA-N
MW691.85 g/mol
LogP4.86
Rot. Bonds11

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

tert-butyl N-[1-[[1-cyclohexyl-2-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 77445146) has the molecular formula C37H50FN7O5 and a molecular weight of 691.85 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-cyclohexyl-2-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-cyclohexyl-2-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID77445146
Molecular FormulaC37H50FN7O5
Molecular Weight691.85 g/mol
Exact Mass691.39
IUPAC Nametert-butyl N-[1-[[1-cyclohexyl-2-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)NC(C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C37H50FN7O5/c1-25(42(5)36(49)50-37(2,3)4)32(46)41-31(27-11-7-6-8-12-27)34(48)45-21-9-13-29(45)23-43(22-18-26-14-16-28(38)17-15-26)33(47)30-24-44-20-10-19-39-35(44)40-30/h10,14-17,19-20,24-25,27,29,31H,6-9,11-13,18,21-23H2,1-5H3,(H,41,46)
InChIKeyMUNFNVPLCJUQCN-UHFFFAOYSA-N
XLogP4.86
TPSA129.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.85
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[[1-cyclohexyl-2-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]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-cyclohexyl-2-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[[1-cyclohexyl-2-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 77445146) is tert-butyl N-[1-[[1-cyclohexyl-2-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-cyclohexyl-2-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[[1-cyclohexyl-2-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(C(=O)NC(C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-cyclohexyl-2-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is MUNFNVPLCJUQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50FN7O5/c1-25(42(5)36(49)50-37(2,3)4)32(46)41-31(27-11-7-6-8-12-27)34(48)45-21-9-13-29(45)23-43(22-18-26-14-16-28(38)17-15-26)33(47)30-24-44-20-10-19-39-35(44)40-30/h10,14-17,19-20,24-25,27,29,31H,6-9,11-13,18,21-23H2,1-5H3,(H,41,46).
What are the key properties of tert-butyl N-[1-[[1-cyclohexyl-2-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[[1-cyclohexyl-2-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 691.85 g/mol, XLogP of 4.86, 11 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-cyclohexyl-2-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 77445146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).