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

C36H49N7O6 — CID 77445194

IUPACtert-butyl N-[1-[[2-[2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)NC(C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)c1cn2cccnc2n1)C1CCOCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H49N7O6/c1-25(40(5)35(47)49-36(2,3)4)31(44)39-30(27-15-21-48-22-16-27)33(46)43-19-9-13-28(43)23-41(20-14-26-11-7-6-8-12-26)32(45)29-24-42-18-10-17-37-34(42)38-29/h6-8,10-12,17-18,24-25,27-28,30H,9,13-16,19-23H2,1-5H3,(H,39,44)
InChIKeyKJLKGPXMRIVNOC-UHFFFAOYSA-N
MW675.83 g/mol
LogP3.57
Rot. Bonds11

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

tert-butyl N-[1-[[2-[2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 77445194) has the molecular formula C36H49N7O6 and a molecular weight of 675.83 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-[2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-[2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID77445194
Molecular FormulaC36H49N7O6
Molecular Weight675.83 g/mol
Exact Mass675.37
IUPAC Nametert-butyl N-[1-[[2-[2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)NC(C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)c1cn2cccnc2n1)C1CCOCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H49N7O6/c1-25(40(5)35(47)49-36(2,3)4)31(44)39-30(27-15-21-48-22-16-27)33(46)43-19-9-13-28(43)23-41(20-14-26-11-7-6-8-12-26)32(45)29-24-42-18-10-17-37-34(42)38-29/h6-8,10-12,17-18,24-25,27-28,30H,9,13-16,19-23H2,1-5H3,(H,39,44)
InChIKeyKJLKGPXMRIVNOC-UHFFFAOYSA-N
XLogP3.57
TPSA138.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.83
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[[2-[2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
CID 68265428
N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
CID 77445251
(R)-N-((3S,4S)-4-(3,5-difluorophenyl)-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl)-2-(pyrrolidin-1-yl)propanamide
CID 171628323
N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]imidazo[1,2-a]pyrimidine-2-carboxamide
CID 56909109
N-[(3S)-1-Benzylpyrrolidin-3-YL]-2-methylimidazo[1,2-A]pyrimidine-3-carboxamide
CID 74232054
(R)-N-((3S,4S)-4-(3,5-difluorophenyl)-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl)-1,3,3-trimethylpyrrolidine-2-carboxamide
CID 177821866
(R)-N-((3S,4S)-4-(3,5-difluorophenyl)-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl)-3-methyl-2-(pyrrolidin-1-yl)butanamide
CID 177821869
(R)-N-((3S,4S)-4-(3,5-difluorophenyl)-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl)-2-(pyrrolidin-1-yl)butanamide
CID 177821886
(R)-N-((3S,4S)-1-(imidazo[1,5-a]pyrazine-5-carbonyl)-4-(2,3,5-trifluorophenyl)piperidin-3-yl)-1-methylpyrrolidine-2-carboxamide
CID 177821903
(R)-N-((3S,4S)-4-(3,5-difluorophenyl)-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl)-1-methylpyrrolidine-2-carboxamide
CID 177821904
(2S)-N-[(1S)-2-[(2S)-2-(6-fluoro-8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
CID 24965408
(2S)-N-[(1S)-2-[(2S)-2-[8-(2-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
CID 24965758

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-[2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[[2-[2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 77445194) is tert-butyl N-[1-[[2-[2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-[2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[[2-[2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(C(=O)NC(C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)c1cn2cccnc2n1)C1CCOCC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[2-[2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is KJLKGPXMRIVNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N7O6/c1-25(40(5)35(47)49-36(2,3)4)31(44)39-30(27-15-21-48-22-16-27)33(46)43-19-9-13-28(43)23-41(20-14-26-11-7-6-8-12-26)32(45)29-24-42-18-10-17-37-34(42)38-29/h6-8,10-12,17-18,24-25,27-28,30H,9,13-16,19-23H2,1-5H3,(H,39,44).
What are the key properties of tert-butyl N-[1-[[2-[2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[[2-[2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 675.83 g/mol, XLogP of 3.57, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-[2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 77445194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).